1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid

C34H28N8O4S2 — CID 157274589

IUPAC1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid
SMILESCc1ccc2nc(Nc3nc4cc(C(=O)O)ccc4n3C)sc2c1.Cc1ccc2nc(Nc3nc4cc(C(=O)O)ccc4n3C)sc2c1
InChIInChI=1S/2C17H14N4O2S/c2*1-9-3-5-11-14(7-9)24-17(19-11)20-16-18-12-8-10(15(22)23)4-6-13(12)21(16)2/h2*3-8H,1-2H3,(H,22,23)(H,18,19,20)
InChIKeyAYYFITGOQSKBJV-UHFFFAOYSA-N
MW676.78 g/mol
LogP7.87
Rot. Bonds6

About 1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid

1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid (PubChem CID 157274589) has the molecular formula C34H28N8O4S2 and a molecular weight of 676.78 g/mol. Its IUPAC name is 1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid
PubChem CID157274589
Molecular FormulaC34H28N8O4S2
Molecular Weight676.78 g/mol
Exact Mass676.17
IUPAC Name1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid
SMILESCc1ccc2nc(Nc3nc4cc(C(=O)O)ccc4n3C)sc2c1.Cc1ccc2nc(Nc3nc4cc(C(=O)O)ccc4n3C)sc2c1
InChIInChI=1S/2C17H14N4O2S/c2*1-9-3-5-11-14(7-9)24-17(19-11)20-16-18-12-8-10(15(22)23)4-6-13(12)21(16)2/h2*3-8H,1-2H3,(H,22,23)(H,18,19,20)
InChIKeyAYYFITGOQSKBJV-UHFFFAOYSA-N
XLogP7.87
TPSA160.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 44440646
2-[(4-Benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 2104762
US10179123, Example 2-41
CID 124188370
Ethyl 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-ethylbenzimidazole-5-carboxylate
CID 4412737
2-(5,6-Difluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzoimidazole-5-carboxylic acid
CID 53356439
2-(5,6-Difluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 53356441
1-Methyl-2-(6-trifluoromethylsulfanyl-benzothiazol-2-ylamino)-1H-benzo-imidazole-5-carboxylic acid methyl ester
CID 58397468
2-(5-fluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzimidazole-5-carboxylic acid methyl ester
CID 58397476
2-(5-Fluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzimidazole-5-carboxylic acid
CID 58397592
2-(6-Fluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzimidazole-5-carboxylic acid
CID 58397615
2-(6-fluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzimidazole-5-carboxylic acid methyl ester
CID 58397644
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 58397678

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid (CID 157274589) is 1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid is Cc1ccc2nc(Nc3nc4cc(C(=O)O)ccc4n3C)sc2c1.Cc1ccc2nc(Nc3nc4cc(C(=O)O)ccc4n3C)sc2c1.
What is the InChIKey of 1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
The InChIKey is AYYFITGOQSKBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14N4O2S/c2*1-9-3-5-11-14(7-9)24-17(19-11)20-16-18-12-8-10(15(22)23)4-6-13(12)21(16)2/h2*3-8H,1-2H3,(H,22,23)(H,18,19,20).
What are the key properties of 1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid has a molecular weight of 676.78 g/mol, XLogP of 7.87, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 157274589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).