1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one

C20H16ClNO2S — CID 57384082

IUPAC1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)cs2)c(Cl)c1
InChIInChI=1S/C20H16ClNO2S/c1-13(2)20(23)15-8-9-18(16(21)10-15)24-11-19-22-17(12-25-19)14-6-4-3-5-7-14/h3-10,12H,1,11H2,2H3
InChIKeyXUBLQSWKLVAXSB-UHFFFAOYSA-N
MW369.87 g/mol
LogP5.80
Rot. Bonds6

About 1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one

1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one (PubChem CID 57384082) has the molecular formula C20H16ClNO2S and a molecular weight of 369.87 g/mol. Its IUPAC name is 1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
PubChem CID57384082
Molecular FormulaC20H16ClNO2S
Molecular Weight369.87 g/mol
Exact Mass369.06
IUPAC Name1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)cs2)c(Cl)c1
InChIInChI=1S/C20H16ClNO2S/c1-13(2)20(23)15-8-9-18(16(21)10-15)24-11-19-22-17(12-25-19)14-6-4-3-5-7-14/h3-10,12H,1,11H2,2H3
InChIKeyXUBLQSWKLVAXSB-UHFFFAOYSA-N
XLogP5.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.87
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methoxyphenoxy)methyl]-4-phenyl-1,3-thiazole
CID 2747349
(4-chlorophenyl)-[5-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methanone
CID 45141291
O-[(4-phenyl-1,3-thiazol-2-yl)methyl]hydroxylamine
CID 39241198
4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one
CID 82115866
1-(2-chloro-4-pyridinyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanone
CID 112731541
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methoxy]benzaldehyde
CID 87822274
2-(2-chloro-4-formylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 28913291
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate
CID 175209134
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 1497759
5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide
CID 134082023
2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 20983524

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one (CID 57384082) is 1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)cs2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
The InChIKey is XUBLQSWKLVAXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2S/c1-13(2)20(23)15-8-9-18(16(21)10-15)24-11-19-22-17(12-25-19)14-6-4-3-5-7-14/h3-10,12H,1,11H2,2H3.
What are the key properties of 1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 369.87 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 57384082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).