propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate

C19H18ClN3O3S — CID 19061687

IUPACpropan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C19H18ClN3O3S/c1-11(2)26-18(25)12-3-6-14(7-4-12)21-17(24)10-27-19-22-15-8-5-13(20)9-16(15)23-19/h3-9,11H,10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyGAUFEKSIMAKJTQ-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.51
Rot. Bonds6

About propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate

propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 19061687) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID19061687
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Namepropan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C19H18ClN3O3S/c1-11(2)26-18(25)12-3-6-14(7-4-12)21-17(24)10-27-19-22-15-8-5-13(20)9-16(15)23-19/h3-9,11H,10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyGAUFEKSIMAKJTQ-UHFFFAOYSA-N
XLogP4.51
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2618184
N-(4-chlorophenyl)-2-[(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 86280773
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2650215
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-pyrazin-2-yloxyphenyl)acetamide
CID 86282814
propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17246108
5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 17324846
N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2096673
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2085290
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2084598
2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 7225853
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)acetamide
CID 4212570

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 19061687) is propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is GAUFEKSIMAKJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-11(2)26-18(25)12-3-6-14(7-4-12)21-17(24)10-27-19-22-15-8-5-13(20)9-16(15)23-19/h3-9,11H,10H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 403.89 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 19061687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).