(E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid

C13H12N2O4S2 — CID 103414082

IUPAC(E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCc1ncc(S(=O)(=O)Nc2ccc(/C=C/C(=O)O)cc2)s1
InChIInChI=1S/C13H12N2O4S2/c1-9-14-8-13(20-9)21(18,19)15-11-5-2-10(3-6-11)4-7-12(16)17/h2-8,15H,1H3,(H,16,17)/b7-4+
InChIKeyWDIFYLMWSHBKDL-QPJJXVBHSA-N
MW324.38 g/mol
LogP2.35
Rot. Bonds5

About (E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid

(E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid (PubChem CID 103414082) has the molecular formula C13H12N2O4S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid
PubChem CID103414082
Molecular FormulaC13H12N2O4S2
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC Name(E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCc1ncc(S(=O)(=O)Nc2ccc(/C=C/C(=O)O)cc2)s1
InChIInChI=1S/C13H12N2O4S2/c1-9-14-8-13(20-9)21(18,19)15-11-5-2-10(3-6-11)4-7-12(16)17/h2-8,15H,1H3,(H,16,17)/b7-4+
InChIKeyWDIFYLMWSHBKDL-QPJJXVBHSA-N
XLogP2.35
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-hydroxyethyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103847443
2-methyl-N-[4-(methylaminomethyl)phenyl]-1,3-thiazole-5-sulfonamide
CID 106911075
3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzoic acid
CID 103798260
2-methyl-N-[4-[1-(methylamino)ethyl]phenyl]-1,3-thiazole-5-sulfonamide
CID 103414481
2-methyl-6-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzoic acid
CID 103847453
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103415474
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,3-thiazole-5-sulfonamide
CID 103415147
3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907016

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid (CID 103414082) is (E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid is Cc1ncc(S(=O)(=O)Nc2ccc(/C=C/C(=O)O)cc2)s1.
What is the InChIKey of (E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid?
The InChIKey is WDIFYLMWSHBKDL-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H12N2O4S2/c1-9-14-8-13(20-9)21(18,19)15-11-5-2-10(3-6-11)4-7-12(16)17/h2-8,15H,1H3,(H,16,17)/b7-4+.
What are the key properties of (E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 103414082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).