2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid

C12H10ClFN2O4S — CID 66111040

IUPAC2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOC(=O)Cn1c(SCC(=O)O)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C12H10ClFN2O4S/c1-20-11(19)4-16-9-3-7(14)6(13)2-8(9)15-12(16)21-5-10(17)18/h2-3H,4-5H2,1H3,(H,17,18)
InChIKeyOIIKNEJUABTSCC-UHFFFAOYSA-N
MW332.74 g/mol
LogP2.18
Rot. Bonds5

About 2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 66111040) has the molecular formula C12H10ClFN2O4S and a molecular weight of 332.74 g/mol. Its IUPAC name is 2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID66111040
Molecular FormulaC12H10ClFN2O4S
Molecular Weight332.74 g/mol
Exact Mass332.00
IUPAC Name2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOC(=O)Cn1c(SCC(=O)O)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C12H10ClFN2O4S/c1-20-11(19)4-16-9-3-7(14)6(13)2-8(9)15-12(16)21-5-10(17)18/h2-3H,4-5H2,1H3,(H,17,18)
InChIKeyOIIKNEJUABTSCC-UHFFFAOYSA-N
XLogP2.18
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)acetate
CID 66078295
2-(5-chloro-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 66111818
2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188602
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779
2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 102699320
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264
2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43659809
2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592601
2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 115407790
2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 61294074
2-[5-bromo-6-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188518
2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 113465116

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 66111040) is 2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid is COC(=O)Cn1c(SCC(=O)O)nc2cc(Cl)c(F)cc21.
What is the InChIKey of 2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is OIIKNEJUABTSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O4S/c1-20-11(19)4-16-9-3-7(14)6(13)2-8(9)15-12(16)21-5-10(17)18/h2-3H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 332.74 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 66111040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).