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

C17H13NOS — CID 5455586

IUPAC(5Z)-5-benzylidene-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C/c3ccccc3)S2)cc1
InChIInChI=1S/C17H13NOS/c1-12-7-9-14(10-8-12)17-18-16(19)15(20-17)11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11-
InChIKeyGTPGSIOJZRDYST-PTNGSMBKSA-N
MW279.36 g/mol
LogP4.06
Rot. Bonds2

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

(5Z)-5-benzylidene-2-(4-methylphenyl)-1,3-thiazol-4-one (PubChem CID 5455586) has the molecular formula C17H13NOS and a molecular weight of 279.36 g/mol. Its IUPAC name is (5Z)-5-benzylidene-2-(4-methylphenyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-2-(4-methylphenyl)-1,3-thiazol-4-one
PubChem CID5455586
Molecular FormulaC17H13NOS
Molecular Weight279.36 g/mol
Exact Mass279.07
IUPAC Name(5Z)-5-benzylidene-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C/c3ccccc3)S2)cc1
InChIInChI=1S/C17H13NOS/c1-12-7-9-14(10-8-12)17-18-16(19)15(20-17)11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11-
InChIKeyGTPGSIOJZRDYST-PTNGSMBKSA-N
XLogP4.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.06
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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Related Compounds

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CID 118719672
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CID 118719676
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CID 118719699
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CID 2737952
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CID 5403197
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CID 5702942
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CID 749733
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CID 5752495
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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-2-(4-methylphenyl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-benzylidene-2-(4-methylphenyl)-1,3-thiazol-4-one (CID 5455586) is (5Z)-5-benzylidene-2-(4-methylphenyl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-2-(4-methylphenyl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-benzylidene-2-(4-methylphenyl)-1,3-thiazol-4-one is Cc1ccc(C2=NC(=O)/C(=C/c3ccccc3)S2)cc1.
What is the InChIKey of (5Z)-5-benzylidene-2-(4-methylphenyl)-1,3-thiazol-4-one?
The InChIKey is GTPGSIOJZRDYST-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H13NOS/c1-12-7-9-14(10-8-12)17-18-16(19)15(20-17)11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11-.
What are the key properties of (5Z)-5-benzylidene-2-(4-methylphenyl)-1,3-thiazol-4-one?
(5Z)-5-benzylidene-2-(4-methylphenyl)-1,3-thiazol-4-one has a molecular weight of 279.36 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-2-(4-methylphenyl)-1,3-thiazol-4-one is sourced from PubChem (CID 5455586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).