5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole

C173H201ClF16N14O4S4 — CID 158650355

About 5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole

5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 158650355) has the molecular formula C173H201ClF16N14O4S4 and a molecular weight of 3008.29 g/mol. Its IUPAC name is 5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole
• PubChem CID: 158650355
• Molecular Formula: C173H201ClF16N14O4S4
• Molecular Weight: 3008.29 g/mol
• Exact Mass: 3005.43
• IUPAC Name: 5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole
• SMILES: C#Cc1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)(F)F)c(C#N)c1.CC(C)c1ccc(C(C)(F)F)cc1C#N.CC(C)c1ccc(C(C)(F)F)cc1[N+](=O)[O-].CC(C)c1ccc(C(C)(F)F)cn1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1F.CC(C)c1nc(C(F)(F)F)cs1.CC(C)c1nc2cc(C(F)(F)F)ccc2s1.CC(C)c1nc2cc(Cl)ccc2s1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.Cc1ccc(C(C)C)c(C#N)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)nc1.Cc1cccc2nc(C(C)C)oc12
• InChI: InChI=1S/2C12H13F2N.C11H10F3NS.C11H13F2NO2.C11H13NO.C11H13N.C11H12.C10H10ClNS.C10H13F2N.C10H12N2.C10H11NO.C10H11NS.C10H14.2C9H11F.C9H13N.C7H8F3NS/c1-8(2)11-5-4-10(12(3,13)14)6-9(11)7-15;1-8(2)9-4-5-11(12(3,13)14)10(6-9)7-15;1-6(2)10-15-8-5-7(11(12,13)14)3-4-9(8)16-10;1-7(2)9-5-4-8(11(3,12)13)6-10(9)14(15)16;1-7(2)11-12-9-6-4-5-8(3)10(9)13-11;1-8(2)11-5-4-9(3)6-10(11)7-12;1-4-10-5-7-11(8-6-10)9(2)3;1-6(2)10-12-8-5-7(11)3-4-9(8)13-10;1-7(2)9-5-4-8(6-13-9)10(3,11)12;3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)9-5-4-8(3)6-10-9;1-4(2)6-11-5(3-12-6)7(8,9)10/h2*4-6,8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;4-7H,1-3H3;4-6,8H,1-3H3;1,5-9H,2-3H3;3-6H,1-2H3;4-7H,1-3H3;3-7H,1-2H3,(H,11,12);2*3-7H,1-2H3;4-8H,1-3H3;2*3-7H,1-2H3;4-7H,1-3H3;3-4H,1-2H3
• InChIKey: IBLYNJXNTVWAKX-UHFFFAOYSA-N
• XLogP: 56.16
• TPSA: 272.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3008.29
LogP ≤ 5	56.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole?

The IUPAC name of 5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole (CID 158650355) is 5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole.

What is the SMILES notation for 5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole?

The canonical SMILES for 5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole is C#Cc1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)(F)F)c(C#N)c1.CC(C)c1ccc(C(C)(F)F)cc1C#N.CC(C)c1ccc(C(C)(F)F)cc1[N+](=O)[O-].CC(C)c1ccc(C(C)(F)F)cn1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1F.CC(C)c1nc(C(F)(F)F)cs1.CC(C)c1nc2cc(C(F)(F)F)ccc2s1.CC(C)c1nc2cc(Cl)ccc2s1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.Cc1ccc(C(C)C)c(C#N)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)nc1.Cc1cccc2nc(C(C)C)oc12.

What is the InChIKey of 5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole?

The InChIKey is IBLYNJXNTVWAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13F2N.C11H10F3NS.C11H13F2NO2.C11H13NO.C11H13N.C11H12.C10H10ClNS.C10H13F2N.C10H12N2.C10H11NO.C10H11NS.C10H14.2C9H11F.C9H13N.C7H8F3NS/c1-8(2)11-5-4-10(12(3,13)14)6-9(11)7-15;1-8(2)9-4-5-11(12(3,13)14)10(6-9)7-15;1-6(2)10-15-8-5-7(11(12,13)14)3-4-9(8)16-10;1-7(2)9-5-4-8(11(3,12)13)6-10(9)14(15)16;1-7(2)11-12-9-6-4-5-8(3)10(9)13-11;1-8(2)11-5-4-9(3)6-10(11)7-12;1-4-10-5-7-11(8-6-10)9(2)3;1-6(2)10-12-8-5-7(11)3-4-9(8)13-10;1-7(2)9-5-4-8(6-13-9)10(3,11)12;3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)9-5-4-8(3)6-10-9;1-4(2)6-11-5(3-12-6)7(8,9)10/h2*4-6,8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;4-7H,1-3H3;4-6,8H,1-3H3;1,5-9H,2-3H3;3-6H,1-2H3;4-7H,1-3H3;3-7H,1-2H3,(H,11,12);2*3-7H,1-2H3;4-8H,1-3H3;2*3-7H,1-2H3;4-7H,1-3H3;3-4H,1-2H3.

What are the key properties of 5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole?

5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 3008.29 g/mol, XLogP of 56.16, 22 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 158650355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).