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

C12H8ClNO2S — CID 5376329

IUPAC(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H8ClNO2S/c13-9-3-1-8(2-4-9)12-14-10(7-17-12)5-6-11(15)16/h1-7H,(H,15,16)/b6-5+
InChIKeyBICYJZAZESUKND-AATRIKPKSA-N
MW265.72 g/mol
LogP3.56
Rot. Bonds3

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

(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 5376329) has the molecular formula C12H8ClNO2S and a molecular weight of 265.72 g/mol. Its IUPAC name is (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID5376329
Molecular FormulaC12H8ClNO2S
Molecular Weight265.72 g/mol
Exact Mass265.00
IUPAC Name(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H8ClNO2S/c13-9-3-1-8(2-4-9)12-14-10(7-17-12)5-6-11(15)16/h1-7H,(H,15,16)/b6-5+
InChIKeyBICYJZAZESUKND-AATRIKPKSA-N
XLogP3.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 53.56
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-(4-chlorophenyl)-1,3-thiazole-4-carbaldehyde
CID 2115215
2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole
CID 153354646
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 9448007
(E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one
CID 8858555
(E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid
CID 82516273
methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 17429631
1-(4-hydroxyphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 163050348
(E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide
CID 17492499
3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoic acid
CID 173392183
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 8865009
4-chloro-2-(4-chlorophenyl)-1,3-thiazole
CID 83158200
(E)-3-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]prop-2-enoic acid
CID 170872178

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid (CID 5376329) is (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is BICYJZAZESUKND-AATRIKPKSA-N. The full InChI is InChI=1S/C12H8ClNO2S/c13-9-3-1-8(2-4-9)12-14-10(7-17-12)5-6-11(15)16/h1-7H,(H,15,16)/b6-5+.
What are the key properties of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 265.72 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 5376329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).