2-tert-butyl-4-chloro-1,3-benzothiazole;6-tert-butyl-3-chloroimidazo[1,2-a]pyridine;5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-3-chlorothieno[2,3-b]pyridine;5-tert-butyl-2,3-dihydro-1H-isoindole;2-tert-butyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole;2-tert-butyl-3-fluoro-1H-pyrrolo[3,2-c]pyridine;5-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butylthiophene-2-carbonitrile;5-tert-butylthiophene-2-carboximidamide

C119H152Cl4FN17S5 — CID 159574697

About 2-tert-butyl-4-chloro-1,3-benzothiazole;6-tert-butyl-3-chloroimidazo[1,2-a]pyridine;5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-3-chlorothieno[2,3-b]pyridine;5-tert-butyl-2,3-dihydro-1H-isoindole;2-tert-butyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole;2-tert-butyl-3-fluoro-1H-pyrrolo[3,2-c]pyridine;5-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butylthiophene-2-carbonitrile;5-tert-butylthiophene-2-carboximidamide

2-tert-butyl-4-chloro-1,3-benzothiazole;6-tert-butyl-3-chloroimidazo[1,2-a]pyridine;5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-3-chlorothieno[2,3-b]pyridine;5-tert-butyl-2,3-dihydro-1H-isoindole;2-tert-butyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole;2-tert-butyl-3-fluoro-1H-pyrrolo[3,2-c]pyridine;5-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butylthiophene-2-carbonitrile;5-tert-butylthiophene-2-carboximidamide (PubChem CID 159574697) has the molecular formula C119H152Cl4FN17S5 and a molecular weight of 2141.79 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-1,3-benzothiazole;6-tert-butyl-3-chloroimidazo[1,2-a]pyridine;5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-3-chlorothieno[2,3-b]pyridine;5-tert-butyl-2,3-dihydro-1H-isoindole;2-tert-butyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole;2-tert-butyl-3-fluoro-1H-pyrrolo[3,2-c]pyridine;5-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butylthiophene-2-carbonitrile;5-tert-butylthiophene-2-carboximidamide.

Molecular Properties

• Compound Name: 2-tert-butyl-4-chloro-1,3-benzothiazole;6-tert-butyl-3-chloroimidazo[1,2-a]pyridine;5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-3-chlorothieno[2,3-b]pyridine;5-tert-butyl-2,3-dihydro-1H-isoindole;2-tert-butyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole;2-tert-butyl-3-fluoro-1H-pyrrolo[3,2-c]pyridine;5-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butylthiophene-2-carbonitrile;5-tert-butylthiophene-2-carboximidamide
• PubChem CID: 159574697
• Molecular Formula: C119H152Cl4FN17S5
• Molecular Weight: 2141.79 g/mol
• Exact Mass: 2137.98
• IUPAC Name: 2-tert-butyl-4-chloro-1,3-benzothiazole;6-tert-butyl-3-chloroimidazo[1,2-a]pyridine;5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-3-chlorothieno[2,3-b]pyridine;5-tert-butyl-2,3-dihydro-1H-isoindole;2-tert-butyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole;2-tert-butyl-3-fluoro-1H-pyrrolo[3,2-c]pyridine;5-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butylthiophene-2-carbonitrile;5-tert-butylthiophene-2-carboximidamide
• SMILES: CC(C)(C)c1[nH]c2ccncc2c1F.CC(C)(C)c1cc2c(s1)CNC2.CC(C)(C)c1cc2ncccc2[nH]1.CC(C)(C)c1ccc(C#N)s1.CC(C)(C)c1ccc2c(c1)CNC2.CC(C)(C)c1ccc2ncc(Cl)n2c1.CC(C)(C)c1cnc2scc(Cl)c2c1.CC(C)(C)c1nc2c(Cl)cccc2s1.Cn1cc(Cl)c2cc(C(C)(C)C)cnc21.Cn1cnc2cc(C(C)(C)C)ccc21.[H]/N=C(\N)c1ccc(C(C)(C)C)s1
• InChI: InChI=1S/C12H15ClN2.C12H16N2.C12H17N.C11H13ClN2.2C11H12ClNS.C11H13FN2.C11H14N2.C10H15NS.C9H14N2S.C9H11NS/c1-12(2,3)8-5-9-10(13)7-15(4)11(9)14-6-8;1-12(2,3)9-5-6-11-10(7-9)13-8-14(11)4;1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-11(2,3)8-4-5-10-13-6-9(12)14(10)7-8;1-11(2,3)7-4-8-9(12)6-14-10(8)13-5-7;1-11(2,3)10-13-9-7(12)5-4-6-8(9)14-10;1-11(2,3)10-9(12)7-6-13-5-4-8(7)14-10;1-11(2,3)10-7-9-8(13-10)5-4-6-12-9;1-10(2,3)9-4-7-5-11-6-8(7)12-9;1-9(2,3)7-5-4-6(12-7)8(10)11;1-9(2,3)8-5-4-7(6-10)11-8/h5-7H,1-4H3;5-8H,1-4H3;4-6,13H,7-8H2,1-3H3;4-7H,1-3H3;2*4-6H,1-3H3;4-6,14H,1-3H3;4-7,13H,1-3H3;4,11H,5-6H2,1-3H3;4-5H,1-3H3,(H3,10,11);4-5H,1-3H3
• InChIKey: MIGFVCYRKROAGR-UHFFFAOYSA-N
• XLogP: 34.52
• TPSA: 233.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 1
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2141.79
LogP ≤ 5	34.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-1,3-benzothiazole;6-tert-butyl-3-chloroimidazo[1,2-a]pyridine;5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-3-chlorothieno[2,3-b]pyridine;5-tert-butyl-2,3-dihydro-1H-isoindole;2-tert-butyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole;2-tert-butyl-3-fluoro-1H-pyrrolo[3,2-c]pyridine;5-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butylthiophene-2-carbonitrile;5-tert-butylthiophene-2-carboximidamide?

The IUPAC name of 2-tert-butyl-4-chloro-1,3-benzothiazole;6-tert-butyl-3-chloroimidazo[1,2-a]pyridine;5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-3-chlorothieno[2,3-b]pyridine;5-tert-butyl-2,3-dihydro-1H-isoindole;2-tert-butyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole;2-tert-butyl-3-fluoro-1H-pyrrolo[3,2-c]pyridine;5-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butylthiophene-2-carbonitrile;5-tert-butylthiophene-2-carboximidamide (CID 159574697) is 2-tert-butyl-4-chloro-1,3-benzothiazole;6-tert-butyl-3-chloroimidazo[1,2-a]pyridine;5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-3-chlorothieno[2,3-b]pyridine;5-tert-butyl-2,3-dihydro-1H-isoindole;2-tert-butyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole;2-tert-butyl-3-fluoro-1H-pyrrolo[3,2-c]pyridine;5-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butylthiophene-2-carbonitrile;5-tert-butylthiophene-2-carboximidamide.

What is the SMILES notation for 2-tert-butyl-4-chloro-1,3-benzothiazole;6-tert-butyl-3-chloroimidazo[1,2-a]pyridine;5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-3-chlorothieno[2,3-b]pyridine;5-tert-butyl-2,3-dihydro-1H-isoindole;2-tert-butyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole;2-tert-butyl-3-fluoro-1H-pyrrolo[3,2-c]pyridine;5-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butylthiophene-2-carbonitrile;5-tert-butylthiophene-2-carboximidamide?

The canonical SMILES for 2-tert-butyl-4-chloro-1,3-benzothiazole;6-tert-butyl-3-chloroimidazo[1,2-a]pyridine;5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-3-chlorothieno[2,3-b]pyridine;5-tert-butyl-2,3-dihydro-1H-isoindole;2-tert-butyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole;2-tert-butyl-3-fluoro-1H-pyrrolo[3,2-c]pyridine;5-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butylthiophene-2-carbonitrile;5-tert-butylthiophene-2-carboximidamide is CC(C)(C)c1[nH]c2ccncc2c1F.CC(C)(C)c1cc2c(s1)CNC2.CC(C)(C)c1cc2ncccc2[nH]1.CC(C)(C)c1ccc(C#N)s1.CC(C)(C)c1ccc2c(c1)CNC2.CC(C)(C)c1ccc2ncc(Cl)n2c1.CC(C)(C)c1cnc2scc(Cl)c2c1.CC(C)(C)c1nc2c(Cl)cccc2s1.Cn1cc(Cl)c2cc(C(C)(C)C)cnc21.Cn1cnc2cc(C(C)(C)C)ccc21.[H]/N=C(\N)c1ccc(C(C)(C)C)s1.

What is the InChIKey of 2-tert-butyl-4-chloro-1,3-benzothiazole;6-tert-butyl-3-chloroimidazo[1,2-a]pyridine;5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-3-chlorothieno[2,3-b]pyridine;5-tert-butyl-2,3-dihydro-1H-isoindole;2-tert-butyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole;2-tert-butyl-3-fluoro-1H-pyrrolo[3,2-c]pyridine;5-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butylthiophene-2-carbonitrile;5-tert-butylthiophene-2-carboximidamide?

The InChIKey is MIGFVCYRKROAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2.C12H16N2.C12H17N.C11H13ClN2.2C11H12ClNS.C11H13FN2.C11H14N2.C10H15NS.C9H14N2S.C9H11NS/c1-12(2,3)8-5-9-10(13)7-15(4)11(9)14-6-8;1-12(2,3)9-5-6-11-10(7-9)13-8-14(11)4;1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-11(2,3)8-4-5-10-13-6-9(12)14(10)7-8;1-11(2,3)7-4-8-9(12)6-14-10(8)13-5-7;1-11(2,3)10-13-9-7(12)5-4-6-8(9)14-10;1-11(2,3)10-9(12)7-6-13-5-4-8(7)14-10;1-11(2,3)10-7-9-8(13-10)5-4-6-12-9;1-10(2,3)9-4-7-5-11-6-8(7)12-9;1-9(2,3)7-5-4-6(12-7)8(10)11;1-9(2,3)8-5-4-7(6-10)11-8/h5-7H,1-4H3;5-8H,1-4H3;4-6,13H,7-8H2,1-3H3;4-7H,1-3H3;2*4-6H,1-3H3;4-6,14H,1-3H3;4-7,13H,1-3H3;4,11H,5-6H2,1-3H3;4-5H,1-3H3,(H3,10,11);4-5H,1-3H3.

What are the key properties of 2-tert-butyl-4-chloro-1,3-benzothiazole;6-tert-butyl-3-chloroimidazo[1,2-a]pyridine;5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-3-chlorothieno[2,3-b]pyridine;5-tert-butyl-2,3-dihydro-1H-isoindole;2-tert-butyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole;2-tert-butyl-3-fluoro-1H-pyrrolo[3,2-c]pyridine;5-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butylthiophene-2-carbonitrile;5-tert-butylthiophene-2-carboximidamide?

2-tert-butyl-4-chloro-1,3-benzothiazole;6-tert-butyl-3-chloroimidazo[1,2-a]pyridine;5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-3-chlorothieno[2,3-b]pyridine;5-tert-butyl-2,3-dihydro-1H-isoindole;2-tert-butyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole;2-tert-butyl-3-fluoro-1H-pyrrolo[3,2-c]pyridine;5-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butylthiophene-2-carbonitrile;5-tert-butylthiophene-2-carboximidamide has a molecular weight of 2141.79 g/mol, XLogP of 34.52, 1 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-chloro-1,3-benzothiazole;6-tert-butyl-3-chloroimidazo[1,2-a]pyridine;5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-3-chlorothieno[2,3-b]pyridine;5-tert-butyl-2,3-dihydro-1H-isoindole;2-tert-butyl-5,6-dihydro-4H-thieno[2,3-c]pyrrole;2-tert-butyl-3-fluoro-1H-pyrrolo[3,2-c]pyridine;5-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;5-tert-butylthiophene-2-carbonitrile;5-tert-butylthiophene-2-carboximidamide is sourced from PubChem (CID 159574697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).