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

C17H13ClN4O2S — CID 86656859

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylic acid
SMILESCCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H13ClN4O2S/c1-2-22-13-6-3-9(15(23)24)7-12(13)19-16(22)21-17-20-11-5-4-10(18)8-14(11)25-17/h3-8H,2H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyQUAOUKAWDRJBMV-UHFFFAOYSA-N
MW372.84 g/mol
LogP4.76
Rot. Bonds4

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

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylic acid (PubChem CID 86656859) has the molecular formula C17H13ClN4O2S and a molecular weight of 372.84 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylic acid
PubChem CID86656859
Molecular FormulaC17H13ClN4O2S
Molecular Weight372.84 g/mol
Exact Mass372.04
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylic acid
SMILESCCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H13ClN4O2S/c1-2-22-13-6-3-9(15(23)24)7-12(13)19-16(22)21-17-20-11-5-4-10(18)8-14(11)25-17/h3-8H,2H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyQUAOUKAWDRJBMV-UHFFFAOYSA-N
XLogP4.76
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylic acid (CID 86656859) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylic acid is CCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylic acid?
The InChIKey is QUAOUKAWDRJBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S/c1-2-22-13-6-3-9(15(23)24)7-12(13)19-16(22)21-17-20-11-5-4-10(18)8-14(11)25-17/h3-8H,2H2,1H3,(H,23,24)(H,19,20,21).
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylic acid?
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylic acid has a molecular weight of 372.84 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 86656859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).