(E)-3-(4-chlorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one

C18H13ClN2OS — CID 71654366

IUPAC(E)-3-(4-chlorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2OS/c1-12-17(23-18(21-12)14-3-2-10-20-11-14)16(22)9-6-13-4-7-15(19)8-5-13/h2-11H,1H3/b9-6+
InChIKeyAIXLCNKKZJKDBW-RMKNXTFCSA-N
MW340.84 g/mol
LogP5.06
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 71654366) has the molecular formula C18H13ClN2OS and a molecular weight of 340.84 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID71654366
Molecular FormulaC18H13ClN2OS
Molecular Weight340.84 g/mol
Exact Mass340.04
IUPAC Name(E)-3-(4-chlorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2OS/c1-12-17(23-18(21-12)14-3-2-10-20-11-14)16(22)9-6-13-4-7-15(19)8-5-13/h2-11H,1H3/b9-6+
InChIKeyAIXLCNKKZJKDBW-RMKNXTFCSA-N
XLogP5.06
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.84
LogP ≤ 55.06
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

1-(2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl)ethan-1-one
CID 2728459
4-(4-Chlorophenyl)-2-pyridin-4-yl-1,3-thiazole
CID 2806768
N-(4-chlorophenyl)-4-[2-(pyridin-4-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 23644830
15-(4-Chlorophenyl)-13-(4-methyl-1,3-thiazol-2-yl)-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44291154
(E)-1-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(dimethylamino)-2-propen-1-one
CID 1477652
N4-(4-chlorobenzyl)-2-(3-pyridyl)-1,3-thiazole-4-carboxamide
CID 2824334
N'-[(2-chlorophenyl)methylene]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbohydrazide
CID 9580864
(4-Chlorophenyl)(2-(4-chlorophenyl)-1,3-thiazol-5-yl)methanone
CID 3316145
[2-(4-Chlorophenyl)-1,3-thiazol-5-yl]-phenylmethanone
CID 3789019
4-Methyl-2-(3-pyridinyl)-1,3-thiazole-5-carboxamide
CID 1483714
5-(2-Chloro-4-pyridyl)-2-ethyl-4-(3-methylphenyl)-1,3-thiazole
CID 11674063
3-chloro-N-(2-(2-(pyridin-3-yl)thiazol-4-yl)ethyl)benzamide
CID 7119147

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 71654366) is (E)-3-(4-chlorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one is Cc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is AIXLCNKKZJKDBW-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H13ClN2OS/c1-12-17(23-18(21-12)14-3-2-10-20-11-14)16(22)9-6-13-4-7-15(19)8-5-13/h2-11H,1H3/b9-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 340.84 g/mol, XLogP of 5.06, 4 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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 71654366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).