1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid

C16H16N4O2S — CID 155083556

IUPAC1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3c(s2)CCCC3)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H16N4O2S/c1-20-12-7-6-9(14(21)22)8-11(12)17-15(20)19-16-18-10-4-2-3-5-13(10)23-16/h6-8H,2-5H2,1H3,(H,21,22)(H,17,18,19)
InChIKeyFESHAOPWLJINMA-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.35
Rot. Bonds3

About 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid

1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid (PubChem CID 155083556) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid
PubChem CID155083556
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3c(s2)CCCC3)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H16N4O2S/c1-20-12-7-6-9(14(21)22)8-11(12)17-15(20)19-16-18-10-4-2-3-5-13(10)23-16/h6-8H,2-5H2,1H3,(H,21,22)(H,17,18,19)
InChIKeyFESHAOPWLJINMA-UHFFFAOYSA-N
XLogP3.35
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
CID 155083756
methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate
CID 155083565
2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690953
3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid
CID 63185449
1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 155083643
5-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)furan-2-carboxylic acid
CID 62205330
[2-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 170504503
methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 58397510
4-N-tert-butyl-1-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzene-1,4-dicarboxamide
CID 48850842
2-(5-chlorothiophen-2-yl)-1-methylbenzimidazole-5-carboxylic acid
CID 63891341
4-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 87360450
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid (CID 155083556) is 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid is Cn1c(Nc2nc3c(s2)CCCC3)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid?
The InChIKey is FESHAOPWLJINMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-20-12-7-6-9(14(21)22)8-11(12)17-15(20)19-16-18-10-4-2-3-5-13(10)23-16/h6-8H,2-5H2,1H3,(H,21,22)(H,17,18,19).
What are the key properties of 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid?
1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid has a molecular weight of 328.40 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155083556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).