ethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid

C19H24N4O2S — CID 155709117

IUPACethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid
SMILESCC.CC1CCc2nc(Nc3nc4cc(C(=O)O)ccc4n3C)sc2C1
InChIInChI=1S/C17H18N4O2S.C2H6/c1-9-3-5-11-14(7-9)24-17(19-11)20-16-18-12-8-10(15(22)23)4-6-13(12)21(16)2;1-2/h4,6,8-9H,3,5,7H2,1-2H3,(H,22,23)(H,18,19,20);1-2H3
InChIKeyOUZOATSSNFCNHJ-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.62
Rot. Bonds3

About ethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid

ethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid (PubChem CID 155709117) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Nameethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid
PubChem CID155709117
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Nameethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid
SMILESCC.CC1CCc2nc(Nc3nc4cc(C(=O)O)ccc4n3C)sc2C1
InChIInChI=1S/C17H18N4O2S.C2H6/c1-9-3-5-11-14(7-9)24-17(19-11)20-16-18-12-8-10(15(22)23)4-6-13(12)21(16)2;1-2/h4,6,8-9H,3,5,7H2,1-2H3,(H,22,23)(H,18,19,20);1-2H3
InChIKeyOUZOATSSNFCNHJ-UHFFFAOYSA-N
XLogP4.62
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

Dabigatran metabolite M324
CID 69624070
3-[4-(2-Methyl-imidazo[1,2-a]pyrimidin-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 1117205
1-Ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid
CID 2999671
4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 162670567
1-Cyclohexyl-2-thien-2-YL-1H-benzimidazole-5-carboxylic acid
CID 491103
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(2-thiazolyl)-
CID 491110
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(3-thienyl)-
CID 491116
4-[4-(2-Methyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 697299
2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 2123858
2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25165475
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(5-methyl-2-thienyl)-
CID 491105
3-{[4-(2,7-Dimethylimidazo[1,2-A]pyridin-3-YL)-1,3-thiazol-2-YL]amino}benzoic acid
CID 1117204

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
The IUPAC name of ethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid (CID 155709117) is ethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for ethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for ethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid is CC.CC1CCc2nc(Nc3nc4cc(C(=O)O)ccc4n3C)sc2C1.
What is the InChIKey of ethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
The InChIKey is OUZOATSSNFCNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S.C2H6/c1-9-3-5-11-14(7-9)24-17(19-11)20-16-18-12-8-10(15(22)23)4-6-13(12)21(16)2;1-2/h4,6,8-9H,3,5,7H2,1-2H3,(H,22,23)(H,18,19,20);1-2H3.
What are the key properties of ethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
ethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid has a molecular weight of 372.49 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155709117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).