3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid

C19H18N2O4S2 — CID 60529021

IUPAC3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid
SMILESCS(=O)(=O)NCCc1ccc(-c2csc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C19H18N2O4S2/c1-27(24,25)20-10-9-13-5-7-14(8-6-13)17-12-26-18(21-17)15-3-2-4-16(11-15)19(22)23/h2-8,11-12,20H,9-10H2,1H3,(H,22,23)
InChIKeyWNAJRACJYHMGNE-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.27
Rot. Bonds7

About 3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid

3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 60529021) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID60529021
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid
SMILESCS(=O)(=O)NCCc1ccc(-c2csc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C19H18N2O4S2/c1-27(24,25)20-10-9-13-5-7-14(8-6-13)17-12-26-18(21-17)15-3-2-4-16(11-15)19(22)23/h2-8,11-12,20H,9-10H2,1H3,(H,22,23)
InChIKeyWNAJRACJYHMGNE-UHFFFAOYSA-N
XLogP3.27
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid (CID 60529021) is 3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid is CS(=O)(=O)NCCc1ccc(-c2csc(-c3cccc(C(=O)O)c3)n2)cc1.
What is the InChIKey of 3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is WNAJRACJYHMGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-27(24,25)20-10-9-13-5-7-14(8-6-13)17-12-26-18(21-17)15-3-2-4-16(11-15)19(22)23/h2-8,11-12,20H,9-10H2,1H3,(H,22,23).
What are the key properties of 3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid?
3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 402.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 60529021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).