(5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one

C16H12N2OS — CID 118719682

IUPAC(5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C/c3cccnc3)S2)cc1
InChIInChI=1S/C16H12N2OS/c1-11-4-6-13(7-5-11)16-18-15(19)14(20-16)9-12-3-2-8-17-10-12/h2-10H,1H3/b14-9-
InChIKeyGSRJEDXTENIVIZ-ZROIWOOFSA-N
MW280.35 g/mol
LogP3.45
Rot. Bonds2

About (5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one

(5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one (PubChem CID 118719682) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is (5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one
PubChem CID118719682
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name(5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C/c3cccnc3)S2)cc1
InChIInChI=1S/C16H12N2OS/c1-11-4-6-13(7-5-11)16-18-15(19)14(20-16)9-12-3-2-8-17-10-12/h2-10H,1H3/b14-9-
InChIKeyGSRJEDXTENIVIZ-ZROIWOOFSA-N
XLogP3.45
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one (CID 118719682) is (5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one is Cc1ccc(C2=NC(=O)/C(=C/c3cccnc3)S2)cc1.
What is the InChIKey of (5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one?
The InChIKey is GSRJEDXTENIVIZ-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H12N2OS/c1-11-4-6-13(7-5-11)16-18-15(19)14(20-16)9-12-3-2-8-17-10-12/h2-10H,1H3/b14-9-.
What are the key properties of (5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one?
(5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one has a molecular weight of 280.35 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one is sourced from PubChem (CID 118719682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).