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

C32H22F2N8O4S2 — CID 157226187

IUPAC2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3cc(F)ccc3s2)nc2cc(C(=O)O)ccc21.Cn1c(Nc2nc3cc(F)ccc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/2C16H11FN4O2S/c2*1-21-12-4-2-8(14(22)23)6-10(12)18-15(21)20-16-19-11-7-9(17)3-5-13(11)24-16/h2*2-7H,1H3,(H,22,23)(H,18,19,20)
InChIKeyATOGNWIDNSPJHV-UHFFFAOYSA-N
MW684.71 g/mol
LogP7.53
Rot. Bonds6

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 157226187) has the molecular formula C32H22F2N8O4S2 and a molecular weight of 684.71 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 CID157226187
Molecular FormulaC32H22F2N8O4S2
Molecular Weight684.71 g/mol
Exact Mass684.12
IUPAC Name2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3cc(F)ccc3s2)nc2cc(C(=O)O)ccc21.Cn1c(Nc2nc3cc(F)ccc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/2C16H11FN4O2S/c2*1-21-12-4-2-8(14(22)23)6-10(12)18-15(21)20-16-19-11-7-9(17)3-5-13(11)24-16/h2*2-7H,1H3,(H,22,23)(H,18,19,20)
InChIKeyATOGNWIDNSPJHV-UHFFFAOYSA-N
XLogP7.53
TPSA160.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.71
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

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
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid
CID 58397517
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
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid
CID 58397685
1-[2-[(5,6-Difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one
CID 58397686
6-Fluoro-1-methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid
CID 58397791

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 157226187) 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.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 ATOGNWIDNSPJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H11FN4O2S/c2*1-21-12-4-2-8(14(22)23)6-10(12)18-15(21)20-16-19-11-7-9(17)3-5-13(11)24-16/h2*2-7H,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 684.71 g/mol, XLogP of 7.53, 6 rotatable bonds, 4 hydrogen bond donors, and 12 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 157226187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).