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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Related Compounds

N-[2-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenyl]ethyl]methanesulfonamide
CID 17478229
N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]methanesulfonamide
CID 108782467
3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
CID 118075231
N-[2-[4-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]phenyl]ethyl]acetamide
CID 9344065
N-[2-(4-benzoylphenyl)ethyl]methanesulfonamide
CID 110667350
N-(4-ethylphenyl)-2-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 24603193
4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63529998
methyl 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoate
CID 18613878
3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid
CID 63540780
N-[2-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenyl]ethyl]acetamide
CID 9343361
ethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole
CID 54249717
N-[2-[4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]phenyl]ethyl]methanesulfonamide
CID 24603213

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).