ethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate

C18H16ClN3O3S — CID 1210919

IUPACethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)CSc2nc3ccccc3[nH]2)ccc1Cl
InChIInChI=1S/C18H16ClN3O3S/c1-2-25-17(24)12-9-11(7-8-13(12)19)20-16(23)10-26-18-21-14-5-3-4-6-15(14)22-18/h3-9H,2,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyAHRCMLFWYVOEMT-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.12
Rot. Bonds6

About ethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate

ethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate (PubChem CID 1210919) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is ethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate
PubChem CID1210919
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Nameethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)CSc2nc3ccccc3[nH]2)ccc1Cl
InChIInChI=1S/C18H16ClN3O3S/c1-2-25-17(24)12-9-11(7-8-13(12)19)20-16(23)10-26-18-21-14-5-3-4-6-15(14)22-18/h3-9H,2,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyAHRCMLFWYVOEMT-UHFFFAOYSA-N
XLogP4.12
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate
CID 2390981
methyl 2-{2-[(5-chloro-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamido}benzoate
CID 7994969
methyl 2-({[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1297775
5-Chloro-2-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-1H-benzoimidazole
CID 653645
3-(1H-Benzoimidazol-2-ylsulfanylmethyl)-benzoic acid methyl ester
CID 705583
methyl 4-{[(1H-naphtho[2,3-d]imidazol-2-ylsulfanyl)acetyl]amino}benzoate
CID 15991465
6-chloro-N-(3-methylphenyl)-2-methylsulfanyl-1H-benzimidazole-5-carboxamide
CID 145966055
methyl 2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 137637851
methyl 2-{[(1H-benzimidazol-2-ylsulfanyl)acetyl]amino}benzoate
CID 935304
ethyl 4-{[(1H-naphtho[2,3-d]imidazol-2-ylsulfanyl)acetyl]amino}benzoate
CID 1265965
ethyl 3-{[(1H-naphtho[2,3-d]imidazol-2-ylsulfanyl)acetyl]amino}benzoate
CID 15991466
3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate
CID 3628564

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate?
The IUPAC name of ethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate (CID 1210919) is ethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate is CCOC(=O)c1cc(NC(=O)CSc2nc3ccccc3[nH]2)ccc1Cl.
What is the InChIKey of ethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate?
The InChIKey is AHRCMLFWYVOEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-2-25-17(24)12-9-11(7-8-13(12)19)20-16(23)10-26-18-21-14-5-3-4-6-15(14)22-18/h3-9H,2,10H2,1H3,(H,20,23)(H,21,22).
What are the key properties of ethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate?
ethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate has a molecular weight of 389.86 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 1210919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).