(E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one

C20H17ClN2OS — CID 154585267

IUPAC(E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCCc1cc(-c2nc(C)c(C(=O)/C=C/c3ccc(Cl)cc3)s2)ccn1
InChIInChI=1S/C20H17ClN2OS/c1-3-17-12-15(10-11-22-17)20-23-13(2)19(25-20)18(24)9-6-14-4-7-16(21)8-5-14/h4-12H,3H2,1-2H3/b9-6+
InChIKeyOASAVLAJPQSIHV-RMKNXTFCSA-N
MW368.89 g/mol
LogP5.63
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one (PubChem CID 154585267) has the molecular formula C20H17ClN2OS and a molecular weight of 368.89 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
PubChem CID154585267
Molecular FormulaC20H17ClN2OS
Molecular Weight368.89 g/mol
Exact Mass368.08
IUPAC Name(E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCCc1cc(-c2nc(C)c(C(=O)/C=C/c3ccc(Cl)cc3)s2)ccn1
InChIInChI=1S/C20H17ClN2OS/c1-3-17-12-15(10-11-22-17)20-23-13(2)19(25-20)18(24)9-6-14-4-7-16(21)8-5-14/h4-12H,3H2,1-2H3/b9-6+
InChIKeyOASAVLAJPQSIHV-RMKNXTFCSA-N
XLogP5.63
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.89
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethyl-4-pyridinyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 141289102
3-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylprop-2-enamide
CID 68941268
(E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 135812135
1-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one
CID 2765937
chlorobenzene;5-(ethoxymethyl)-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazole
CID 174714717
(E)-3-(3-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 135812145
4-methyl-N-propan-2-yl-2-(2-propyl-4-pyridinyl)-1,3-thiazole-5-carboxamide
CID 53367712
(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 135812128
4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
CID 86667472
(2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118668666
2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde
CID 12748654
(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9033858

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one (CID 154585267) is (E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one is CCc1cc(-c2nc(C)c(C(=O)/C=C/c3ccc(Cl)cc3)s2)ccn1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
The InChIKey is OASAVLAJPQSIHV-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H17ClN2OS/c1-3-17-12-15(10-11-22-17)20-23-13(2)19(25-20)18(24)9-6-14-4-7-16(21)8-5-14/h4-12H,3H2,1-2H3/b9-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one has a molecular weight of 368.89 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 154585267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).