(Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one

C19H15NOS2 — CID 27046696

IUPAC(Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C\Sc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C19H15NOS2/c1-14-7-9-16(10-8-14)18(21)11-12-22-19-20-17(13-23-19)15-5-3-2-4-6-15/h2-13H,1H3/b12-11-
InChIKeyFOHBRVNEXOJLNC-QXMHVHEDSA-N
MW337.47 g/mol
LogP5.61
Rot. Bonds5

About (Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one

(Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one (PubChem CID 27046696) has the molecular formula C19H15NOS2 and a molecular weight of 337.47 g/mol. Its IUPAC name is (Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one
PubChem CID27046696
Molecular FormulaC19H15NOS2
Molecular Weight337.47 g/mol
Exact Mass337.06
IUPAC Name(Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C\Sc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C19H15NOS2/c1-14-7-9-16(10-8-14)18(21)11-12-22-19-20-17(13-23-19)15-5-3-2-4-6-15/h2-13H,1H3/b12-11-
InChIKeyFOHBRVNEXOJLNC-QXMHVHEDSA-N
XLogP5.61
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one with MolForge

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Related Compounds

4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675971
(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 5370790
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazole
CID 16566864
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N',N'-diphenylacetohydrazide
CID 3965817
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
N,N-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4001168
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 625657
4-(4-methylphenyl)-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 108727454
diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate
CID 134066790
N-methyl-4-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1483692
N,N-diethyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3401404
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-en-1-one
CID 72692960

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one (CID 27046696) is (Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one is Cc1ccc(C(=O)/C=C\Sc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of (Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one?
The InChIKey is FOHBRVNEXOJLNC-QXMHVHEDSA-N. The full InChI is InChI=1S/C19H15NOS2/c1-14-7-9-16(10-8-14)18(21)11-12-22-19-20-17(13-23-19)15-5-3-2-4-6-15/h2-13H,1H3/b12-11-.
What are the key properties of (Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one?
(Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one has a molecular weight of 337.47 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one is sourced from PubChem (CID 27046696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).