2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid

C18H13ClN2O3S — CID 67339140

IUPAC2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESCOc1ccc(C#Cc2cc3[nH]c(SCC(=O)O)nc3cc2Cl)cc1
InChIInChI=1S/C18H13ClN2O3S/c1-24-13-6-3-11(4-7-13)2-5-12-8-15-16(9-14(12)19)21-18(20-15)25-10-17(22)23/h3-4,6-9H,10H2,1H3,(H,20,21)(H,22,23)
InChIKeyUYDUDGVYRDFLNZ-UHFFFAOYSA-N
MW372.83 g/mol
LogP3.80
Rot. Bonds4

About 2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid

2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid (PubChem CID 67339140) has the molecular formula C18H13ClN2O3S and a molecular weight of 372.83 g/mol. Its IUPAC name is 2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
PubChem CID67339140
Molecular FormulaC18H13ClN2O3S
Molecular Weight372.83 g/mol
Exact Mass372.03
IUPAC Name2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESCOc1ccc(C#Cc2cc3[nH]c(SCC(=O)O)nc3cc2Cl)cc1
InChIInChI=1S/C18H13ClN2O3S/c1-24-13-6-3-11(4-7-13)2-5-12-8-15-16(9-14(12)19)21-18(20-15)25-10-17(22)23/h3-4,6-9H,10H2,1H3,(H,20,21)(H,22,23)
InChIKeyUYDUDGVYRDFLNZ-UHFFFAOYSA-N
XLogP3.80
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 58387115
2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 58387142
2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 58387167
[5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid
CID 70892643
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid
CID 5220208
2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 2166318
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzamide
CID 728051
5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole
CID 58387155
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
CID 141040481
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
N-[(4-chlorophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2610643

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid (CID 67339140) is 2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid is COc1ccc(C#Cc2cc3[nH]c(SCC(=O)O)nc3cc2Cl)cc1.
What is the InChIKey of 2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is UYDUDGVYRDFLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3S/c1-24-13-6-3-11(4-7-13)2-5-12-8-15-16(9-14(12)19)21-18(20-15)25-10-17(22)23/h3-4,6-9H,10H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 372.83 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 67339140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).