(E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid

C15H14ClNO2S — CID 82433893

IUPAC(E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)c1nc(-c2ccccc2Cl)sc1/C=C/C(=O)O
InChIInChI=1S/C15H14ClNO2S/c1-9(2)14-12(7-8-13(18)19)20-15(17-14)10-5-3-4-6-11(10)16/h3-9H,1-2H3,(H,18,19)/b8-7+
InChIKeyKIBQGMFFFYHHEV-BQYQJAHWSA-N
MW307.80 g/mol
LogP4.68
Rot. Bonds4

About (E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82433893) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is (E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82433893
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name(E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)c1nc(-c2ccccc2Cl)sc1/C=C/C(=O)O
InChIInChI=1S/C15H14ClNO2S/c1-9(2)14-12(7-8-13(18)19)20-15(17-14)10-5-3-4-6-11(10)16/h3-9H,1-2H3,(H,18,19)/b8-7+
InChIKeyKIBQGMFFFYHHEV-BQYQJAHWSA-N
XLogP4.68
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.68
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

2-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-2-ol
CID 82433890
2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazole-5-carboximidamide
CID 82433886
(E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82434751
(E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82435587
2-(2-chlorophenyl)-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 64715180
(E)-3-[2-(2-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430008
(E)-3-[2-(2-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82432592
3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-methylpropanoic acid
CID 122064778
2-(2-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373683
1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-propan-2-ylurea
CID 71795664
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide
CID 76593077

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82433893) is (E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid is CC(C)c1nc(-c2ccccc2Cl)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is KIBQGMFFFYHHEV-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-9(2)14-12(7-8-13(18)19)20-15(17-14)10-5-3-4-6-11(10)16/h3-9H,1-2H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 307.80 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82433893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).