(Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid

C13H11NO4S2 — CID 21094115

IUPAC(Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C(=C/c2nccs2)C(=O)O)cc1
InChIInChI=1S/C13H11NO4S2/c1-20(17,18)10-4-2-9(3-5-10)11(13(15)16)8-12-14-6-7-19-12/h2-8H,1H3,(H,15,16)/b11-8-
InChIKeyCFUKKDGAJGKLQO-FLIBITNWSA-N
MW309.37 g/mol
LogP2.17
Rot. Bonds4

About (Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid

(Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid (PubChem CID 21094115) has the molecular formula C13H11NO4S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid
PubChem CID21094115
Molecular FormulaC13H11NO4S2
Molecular Weight309.37 g/mol
Exact Mass309.01
IUPAC Name(Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C(=C/c2nccs2)C(=O)O)cc1
InChIInChI=1S/C13H11NO4S2/c1-20(17,18)10-4-2-9(3-5-10)11(13(15)16)8-12-14-6-7-19-12/h2-8H,1H3,(H,15,16)/b11-8-
InChIKeyCFUKKDGAJGKLQO-FLIBITNWSA-N
XLogP2.17
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide
CID 10249892
(E)-2-(4-methylsulfinylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid
CID 142933247
(E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid
CID 21094111
4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid
CID 67483051
(E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one
CID 58328492
(Z)-2-amino-3-(1,3-thiazol-2-yl)prop-2-enoic acid
CID 70407075
1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 57398851
2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 79729720
(E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid
CID 171379273
2-methyl-2-[8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinolin-6-yl]propanenitrile;2-methyl-2-[8-[3-[(E)-2-(4-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]quinolin-6-yl]propanenitrile;2-methyl-2-[8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]quinolin-6-yl]propanenitrile;(E)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enoic acid
CID 157340463
(E)-N-(diaminomethylidene)-2-pyridin-3-yl-3-(1,3-thiazol-2-yl)prop-2-enamide
CID 146034448
2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid
CID 21268535

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid (CID 21094115) is (Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid is CS(=O)(=O)c1ccc(/C(=C/c2nccs2)C(=O)O)cc1.
What is the InChIKey of (Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid?
The InChIKey is CFUKKDGAJGKLQO-FLIBITNWSA-N. The full InChI is InChI=1S/C13H11NO4S2/c1-20(17,18)10-4-2-9(3-5-10)11(13(15)16)8-12-14-6-7-19-12/h2-8H,1H3,(H,15,16)/b11-8-.
What are the key properties of (Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid?
(Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid has a molecular weight of 309.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 21094115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).