carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone

C64H72N12O6S3 — CID 158259781

About carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone

carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone (PubChem CID 158259781) has the molecular formula C64H72N12O6S3 and a molecular weight of 1201.56 g/mol. Its IUPAC name is carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone.

Molecular Properties

• Compound Name: carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone
• PubChem CID: 158259781
• Molecular Formula: C64H72N12O6S3
• Molecular Weight: 1201.56 g/mol
• Exact Mass: 1200.49
• IUPAC Name: carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone
• SMILES: CC(=O)c1ccc2c(c1)nc(Cc1nc3c(s1)CCCC3)n2C.CCCNC(=O)c1ccc2c(c1)nc(Cc1nc3c(s1)CCCC3)n2C.CNc1ccc(C)cc1N.Cn1c(Cc2nc3c(s2)CCCC3)nc2cc(C(=O)O)ccc21.O=C=O
• InChI: InChI=1S/C20H24N4OS.C18H19N3OS.C17H17N3O2S.C8H12N2.CO2/c1-3-10-21-20(25)13-8-9-16-15(11-13)22-18(24(16)2)12-19-23-14-6-4-5-7-17(14)26-19;1-11(22)12-7-8-15-14(9-12)19-17(21(15)2)10-18-20-13-5-3-4-6-16(13)23-18;1-20-13-7-6-10(17(21)22)8-12(13)18-15(20)9-16-19-11-4-2-3-5-14(11)23-16;1-6-3-4-8(10-2)7(9)5-6;2-1-3/h8-9,11H,3-7,10,12H2,1-2H3,(H,21,25);7-9H,3-6,10H2,1-2H3;6-8H,2-5,9H2,1H3,(H,21,22);3-5,10H,9H2,1-2H3
• InChIKey: GHSVIJONNRGHLJ-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 247.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.56
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone?

The IUPAC name of carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone (CID 158259781) is carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone.

What is the SMILES notation for carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone?

The canonical SMILES for carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone is CC(=O)c1ccc2c(c1)nc(Cc1nc3c(s1)CCCC3)n2C.CCCNC(=O)c1ccc2c(c1)nc(Cc1nc3c(s1)CCCC3)n2C.CNc1ccc(C)cc1N.Cn1c(Cc2nc3c(s2)CCCC3)nc2cc(C(=O)O)ccc21.O=C=O.

What is the InChIKey of carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone?

The InChIKey is GHSVIJONNRGHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS.C18H19N3OS.C17H17N3O2S.C8H12N2.CO2/c1-3-10-21-20(25)13-8-9-16-15(11-13)22-18(24(16)2)12-19-23-14-6-4-5-7-17(14)26-19;1-11(22)12-7-8-15-14(9-12)19-17(21(15)2)10-18-20-13-5-3-4-6-16(13)23-18;1-20-13-7-6-10(17(21)22)8-12(13)18-15(20)9-16-19-11-4-2-3-5-14(11)23-16;1-6-3-4-8(10-2)7(9)5-6;2-1-3/h8-9,11H,3-7,10,12H2,1-2H3,(H,21,25);7-9H,3-6,10H2,1-2H3;6-8H,2-5,9H2,1H3,(H,21,22);3-5,10H,9H2,1-2H3;.

What are the key properties of carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone?

carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone has a molecular weight of 1201.56 g/mol, XLogP of 11.57, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;1-N,4-dimethylbenzene-1,2-diamine;1-methyl-N-propyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxamide;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazole-5-carboxylic acid;1-[1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzimidazol-5-yl]ethanone is sourced from PubChem (CID 158259781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).