4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid

C12H11ClN2O4S2 — CID 110717619

IUPAC4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)NCCc2cncs2)c1
InChIInChI=1S/C12H11ClN2O4S2/c13-10-2-1-8(12(16)17)5-11(10)21(18,19)15-4-3-9-6-14-7-20-9/h1-2,5-7,15H,3-4H2,(H,16,17)
InChIKeyOVQVDNKYHGIBIK-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.02
Rot. Bonds6

About 4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid

4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid (PubChem CID 110717619) has the molecular formula C12H11ClN2O4S2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid
PubChem CID110717619
Molecular FormulaC12H11ClN2O4S2
Molecular Weight346.82 g/mol
Exact Mass345.98
IUPAC Name4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)NCCc2cncs2)c1
InChIInChI=1S/C12H11ClN2O4S2/c13-10-2-1-8(12(16)17)5-11(10)21(18,19)15-4-3-9-6-14-7-20-9/h1-2,5-7,15H,3-4H2,(H,16,17)
InChIKeyOVQVDNKYHGIBIK-UHFFFAOYSA-N
XLogP2.02
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
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4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
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4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid
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4-chloro-3-[2-(pyridin-2-ylamino)ethylsulfamoyl]benzoic acid
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3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-chlorobenzoic acid
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4-chloro-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
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4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
CID 115979073

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid (CID 110717619) is 4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)NCCc2cncs2)c1.
What is the InChIKey of 4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid?
The InChIKey is OVQVDNKYHGIBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S2/c13-10-2-1-8(12(16)17)5-11(10)21(18,19)15-4-3-9-6-14-7-20-9/h1-2,5-7,15H,3-4H2,(H,16,17).
What are the key properties of 4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid?
4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid has a molecular weight of 346.82 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 110717619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).