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

C16H13ClN2O3S — CID 58387102

IUPAC2-[[6-chloro-5-(4-methoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2cc3nc(SCC(=O)O)[nH]c3cc2Cl)cc1
InChIInChI=1S/C16H13ClN2O3S/c1-22-10-4-2-9(3-5-10)11-6-13-14(7-12(11)17)19-16(18-13)23-8-15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyWZTUYCPTRQMUNJ-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.07
Rot. Bonds5

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

2-[[6-chloro-5-(4-methoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid (PubChem CID 58387102) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is 2-[[6-chloro-5-(4-methoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-chloro-5-(4-methoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
PubChem CID58387102
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Name2-[[6-chloro-5-(4-methoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2cc3nc(SCC(=O)O)[nH]c3cc2Cl)cc1
InChIInChI=1S/C16H13ClN2O3S/c1-22-10-4-2-9(3-5-10)11-6-13-14(7-12(11)17)19-16(18-13)23-8-15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyWZTUYCPTRQMUNJ-UHFFFAOYSA-N
XLogP4.07
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 145984831
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CID 145985581
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CID 1342313
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CID 2336882
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CID 3274150
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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-5-(4-methoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-chloro-5-(4-methoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid (CID 58387102) is 2-[[6-chloro-5-(4-methoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-chloro-5-(4-methoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-chloro-5-(4-methoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid is COc1ccc(-c2cc3nc(SCC(=O)O)[nH]c3cc2Cl)cc1.
What is the InChIKey of 2-[[6-chloro-5-(4-methoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is WZTUYCPTRQMUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c1-22-10-4-2-9(3-5-10)11-6-13-14(7-12(11)17)19-16(18-13)23-8-15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[6-chloro-5-(4-methoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
2-[[6-chloro-5-(4-methoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 348.81 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-5-(4-methoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 58387102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).