(Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid

C13H11NO2S — CID 43343998

IUPAC(Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid
SMILESCc1nc(/C=C(\C(=O)O)c2ccccc2)cs1
InChIInChI=1S/C13H11NO2S/c1-9-14-11(8-17-9)7-12(13(15)16)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)/b12-7-
InChIKeyHBIAFVRZFIWZEM-GHXNOFRVSA-N
MW245.30 g/mol
LogP3.08
Rot. Bonds3

About (Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid

(Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid (PubChem CID 43343998) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is (Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid
PubChem CID43343998
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name(Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid
SMILESCc1nc(/C=C(\C(=O)O)c2ccccc2)cs1
InChIInChI=1S/C13H11NO2S/c1-9-14-11(8-17-9)7-12(13(15)16)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)/b12-7-
InChIKeyHBIAFVRZFIWZEM-GHXNOFRVSA-N
XLogP3.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 91864729
3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one
CID 71356711
(Z)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-diphenylprop-2-enamide
CID 108760126
4-[(Z)-2-bromoprop-1-enyl]-2-methyl-1,3-thiazole
CID 177461796
3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid
CID 76916002
2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal
CID 57124336
(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid
CID 11831158
3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one
CID 11645068
2-methyl-4-(2-methylbut-1-enyl)-1,3-thiazole
CID 74067620
(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid
CID 13082335
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoic acid
CID 23619429
(2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 9271617

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid?
The IUPAC name of (Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid (CID 43343998) is (Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid is Cc1nc(/C=C(\C(=O)O)c2ccccc2)cs1.
What is the InChIKey of (Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid?
The InChIKey is HBIAFVRZFIWZEM-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-9-14-11(8-17-9)7-12(13(15)16)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)/b12-7-.
What are the key properties of (Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid?
(Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid has a molecular weight of 245.30 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 43343998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).