6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione

C72H63Cl2F3N10O2S8 — CID 158512175

About 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione

6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione (PubChem CID 158512175) has the molecular formula C72H63Cl2F3N10O2S8 and a molecular weight of 1484.80 g/mol. Its IUPAC name is 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione.

Molecular Properties

• Compound Name: 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione
• PubChem CID: 158512175
• Molecular Formula: C72H63Cl2F3N10O2S8
• Molecular Weight: 1484.80 g/mol
• Exact Mass: 1482.22
• IUPAC Name: 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione
• SMILES: CCCc1ccc(F)cc1.COc1ccc2sc(C)nc2c1.Cc1cccc2[nH]c(=S)sc12.Cc1nc2c(F)cccc2s1.Cc1nc2cc(Cl)ccc2o1.Cc1nc2ccc(Cl)cc2[nH]1.Cc1nc2ccccc2s1.Fc1ccc2[nH]c(=S)sc2c1.S=c1[nH]c2ccccc2[nH]1
• InChI: InChI=1S/C9H11F.C9H9NOS.C8H7ClN2.C8H6ClNO.C8H6FNS.C8H7NS2.C8H7NS.C7H4FNS2.C7H6N2S/c1-2-3-8-4-6-9(10)7-5-8;1-6-10-8-5-7(11-2)3-4-9(8)12-6;1-5-10-7-3-2-6(9)4-8(7)11-5;1-5-10-7-4-6(9)2-3-8(7)11-5;1-5-10-8-6(9)3-2-4-7(8)11-5;1-5-3-2-4-6-7(5)11-8(10)9-6;1-6-9-7-4-2-3-5-8(7)10-6;8-4-1-2-5-6(3-4)11-7(10)9-5;10-7-8-5-3-1-2-4-6(5)9-7/h4-7H,2-3H2,1H3;3-5H,1-2H3;2-4H,1H3,(H,10,11);2*2-4H,1H3;2-4H,1H3,(H,9,10);2-5H,1H3;1-3H,(H,9,10);1-4H,(H2,8,9,10)
• InChIKey: HLEUAGGNKILICI-UHFFFAOYSA-N
• XLogP: 24.65
• TPSA: 165.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1484.80
LogP ≤ 5	24.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione?

The IUPAC name of 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione (CID 158512175) is 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione.

What is the SMILES notation for 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione?

The canonical SMILES for 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione is CCCc1ccc(F)cc1.COc1ccc2sc(C)nc2c1.Cc1cccc2[nH]c(=S)sc12.Cc1nc2c(F)cccc2s1.Cc1nc2cc(Cl)ccc2o1.Cc1nc2ccc(Cl)cc2[nH]1.Cc1nc2ccccc2s1.Fc1ccc2[nH]c(=S)sc2c1.S=c1[nH]c2ccccc2[nH]1.

What is the InChIKey of 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione?

The InChIKey is HLEUAGGNKILICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F.C9H9NOS.C8H7ClN2.C8H6ClNO.C8H6FNS.C8H7NS2.C8H7NS.C7H4FNS2.C7H6N2S/c1-2-3-8-4-6-9(10)7-5-8;1-6-10-8-5-7(11-2)3-4-9(8)12-6;1-5-10-7-3-2-6(9)4-8(7)11-5;1-5-10-7-4-6(9)2-3-8(7)11-5;1-5-10-8-6(9)3-2-4-7(8)11-5;1-5-3-2-4-6-7(5)11-8(10)9-6;1-6-9-7-4-2-3-5-8(7)10-6;8-4-1-2-5-6(3-4)11-7(10)9-5;10-7-8-5-3-1-2-4-6(5)9-7/h4-7H,2-3H2,1H3;3-5H,1-2H3;2-4H,1H3,(H,10,11);2*2-4H,1H3;2-4H,1H3,(H,9,10);2-5H,1H3;1-3H,(H,9,10);1-4H,(H2,8,9,10).

What are the key properties of 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione?

6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione has a molecular weight of 1484.80 g/mol, XLogP of 24.65, 3 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzoxazole;1,3-dihydrobenzimidazole-2-thione;6-fluoro-3H-1,3-benzothiazole-2-thione;4-fluoro-2-methyl-1,3-benzothiazole;1-fluoro-4-propylbenzene;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;7-methyl-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 158512175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).