5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one

C19H15NOS — CID 1498001

IUPAC5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)C(=CC=Cc3ccccc3)S2)cc1
InChIInChI=1S/C19H15NOS/c1-14-10-12-16(13-11-14)19-20-18(21)17(22-19)9-5-8-15-6-3-2-4-7-15/h2-13H,1H3
InChIKeyBAKHDDVKDAHLFX-UHFFFAOYSA-N
MW305.40 g/mol
LogP4.61
Rot. Bonds3

About 5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one

5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one (PubChem CID 1498001) has the molecular formula C19H15NOS and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one
PubChem CID1498001
Molecular FormulaC19H15NOS
Molecular Weight305.40 g/mol
Exact Mass305.09
IUPAC Name5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)C(=CC=Cc3ccccc3)S2)cc1
InChIInChI=1S/C19H15NOS/c1-14-10-12-16(13-11-14)19-20-18(21)17(22-19)9-5-8-15-6-3-2-4-7-15/h2-13H,1H3
InChIKeyBAKHDDVKDAHLFX-UHFFFAOYSA-N
XLogP4.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one?
The IUPAC name of 5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one (CID 1498001) is 5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one?
The canonical SMILES for 5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one is Cc1ccc(C2=NC(=O)C(=CC=Cc3ccccc3)S2)cc1.
What is the InChIKey of 5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one?
The InChIKey is BAKHDDVKDAHLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NOS/c1-14-10-12-16(13-11-14)19-20-18(21)17(22-19)9-5-8-15-6-3-2-4-7-15/h2-13H,1H3.
What are the key properties of 5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one?
5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one has a molecular weight of 305.40 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one is sourced from PubChem (CID 1498001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).