4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid

C18H16ClN3O4S — CID 164626737

IUPAC4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCCOc1cc2nc(SCC(=O)Nc3ccc(C(=O)O)cc3)[nH]c2cc1Cl
InChIInChI=1S/C18H16ClN3O4S/c1-2-26-15-8-14-13(7-12(15)19)21-18(22-14)27-9-16(23)20-11-5-3-10(4-6-11)17(24)25/h3-8H,2,9H2,1H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyIXGBANCWHKHLIG-UHFFFAOYSA-N
MW405.86 g/mol
LogP4.04
Rot. Bonds7

About 4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid

4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 164626737) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID164626737
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCCOc1cc2nc(SCC(=O)Nc3ccc(C(=O)O)cc3)[nH]c2cc1Cl
InChIInChI=1S/C18H16ClN3O4S/c1-2-26-15-8-14-13(7-12(15)19)21-18(22-14)27-9-16(23)20-11-5-3-10(4-6-11)17(24)25/h3-8H,2,9H2,1H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyIXGBANCWHKHLIG-UHFFFAOYSA-N
XLogP4.04
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 164626737) is 4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid is CCOc1cc2nc(SCC(=O)Nc3ccc(C(=O)O)cc3)[nH]c2cc1Cl.
What is the InChIKey of 4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is IXGBANCWHKHLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-2-26-15-8-14-13(7-12(15)19)21-18(22-14)27-9-16(23)20-11-5-3-10(4-6-11)17(24)25/h3-8H,2,9H2,1H3,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 405.86 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 164626737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).