2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid

C16H11FN4O2S — CID 58397592

IUPAC2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3cc(F)ccc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H11FN4O2S/c1-21-12-4-2-8(14(22)23)6-10(12)18-15(21)20-16-19-11-7-9(17)3-5-13(11)24-16/h2-7H,1H3,(H,22,23)(H,18,19,20)
InChIKeyHNZFLAXUXFAMEE-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.76
Rot. Bonds3

About 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid

2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 58397592) has the molecular formula C16H11FN4O2S and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID58397592
Molecular FormulaC16H11FN4O2S
Molecular Weight342.36 g/mol
Exact Mass342.06
IUPAC Name2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3cc(F)ccc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H11FN4O2S/c1-21-12-4-2-8(14(22)23)6-10(12)18-15(21)20-16-19-11-7-9(17)3-5-13(11)24-16/h2-7H,1H3,(H,22,23)(H,18,19,20)
InChIKeyHNZFLAXUXFAMEE-UHFFFAOYSA-N
XLogP3.76
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 7110073
Methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 12006093
4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 162670567
AG205
CID 4373083
1-Cyclohexyl-2-(2-thienyl)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
2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 2123858
wALADin1
CID 42817381
2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 44440646
4-[(6-Fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid
CID 127053129
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(5-methyl-2-thienyl)-
CID 491105

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid (CID 58397592) is 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid is Cn1c(Nc2nc3cc(F)ccc3s2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is HNZFLAXUXFAMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O2S/c1-21-12-4-2-8(14(22)23)6-10(12)18-15(21)20-16-19-11-7-9(17)3-5-13(11)24-16/h2-7H,1H3,(H,22,23)(H,18,19,20).
What are the key properties of 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 58397592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).