3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one

C19H16ClN2OS+ — CID 3810538

IUPAC3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCc1nc(-c2ccc[n+](C)c2)sc1C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN2OS/c1-13-18(17(23)10-7-14-5-8-16(20)9-6-14)24-19(21-13)15-4-3-11-22(2)12-15/h3-12H,1-2H3/q+1
InChIKeyXQYNVWCATNEHNL-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.49
Rot. Bonds4

About 3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one

3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one (PubChem CID 3810538) has the molecular formula C19H16ClN2OS+ and a molecular weight of 355.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
PubChem CID3810538
Molecular FormulaC19H16ClN2OS+
Molecular Weight355.87 g/mol
Exact Mass355.07
IUPAC Name3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCc1nc(-c2ccc[n+](C)c2)sc1C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN2OS/c1-13-18(17(23)10-7-14-5-8-16(20)9-6-14)24-19(21-13)15-4-3-11-22(2)12-15/h3-12H,1-2H3/q+1
InChIKeyXQYNVWCATNEHNL-UHFFFAOYSA-N
XLogP4.49
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
3-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]pyridine
CID 731349
Cyto7A5
CID 2725996
4-[4-(4-Chloro-phenyl)-thiazol-2-yl]-2-propyl-pyridine
CID 2852359
1-[1-(4-Chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one
CID 3498370
(E)-3-(4-chlorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-propen-1-one
CID 5920616
1-[2-(4-Chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)-2-propen-1-one
CID 5929094
(E)-3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
CID 5929134

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one (CID 3810538) is 3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one is Cc1nc(-c2ccc[n+](C)c2)sc1C(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one?
The InChIKey is XQYNVWCATNEHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN2OS/c1-13-18(17(23)10-7-14-5-8-16(20)9-6-14)24-19(21-13)15-4-3-11-22(2)12-15/h3-12H,1-2H3/q+1.
What are the key properties of 3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one?
3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one has a molecular weight of 355.87 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 3810538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).