(5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one

C18H15NO3S2 — CID 118719676

IUPAC(5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C/c3ccc(S(C)(=O)=O)cc3)S2)cc1
InChIInChI=1S/C18H15NO3S2/c1-12-3-7-14(8-4-12)18-19-17(20)16(23-18)11-13-5-9-15(10-6-13)24(2,21)22/h3-11H,1-2H3/b16-11-
InChIKeyASRVXPYEGBBNRK-WJDWOHSUSA-N
MW357.46 g/mol
LogP3.46
Rot. Bonds3

About (5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 118719676) has the molecular formula C18H15NO3S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID118719676
Molecular FormulaC18H15NO3S2
Molecular Weight357.46 g/mol
Exact Mass357.05
IUPAC Name(5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C/c3ccc(S(C)(=O)=O)cc3)S2)cc1
InChIInChI=1S/C18H15NO3S2/c1-12-3-7-14(8-4-12)18-19-17(20)16(23-18)11-13-5-9-15(10-6-13)24(2,21)22/h3-11H,1-2H3/b16-11-
InChIKeyASRVXPYEGBBNRK-WJDWOHSUSA-N
XLogP3.46
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-2-(4-methylphenyl)-5-[(2E)-3-phenylprop-2-en-1-ylidene]-1,3-thiazol-4(5H)-one
CID 2718951
5-benzylidene-2-p-tolylthiazol-4(5H)-one
CID 5455586
3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide
CID 118719675
(5Z)-2-(4-methylphenyl)-5-[4-(methylsulfanyl)benzylidene]-1,3-thiazol-4(5H)-one
CID 5400703
(5Z)-5-(4-methylbenzylidene)-2-phenyl-1,3-thiazol-4(5H)-one
CID 7038524
2-[(4-Methylphenyl)sulfonylmethyl]-1,3-thiazol-4-one
CID 134907982
5-(4-methylbenzylidene)-2-(4-methylphenyl)-1,3-thiazol-4(5H)-one
CID 904162
5-[(4-Methylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 72176616
2-(4-Methylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazol-4-one
CID 750582
(5Z)-5-(4-methylbenzylidene)-2-(4-methylphenyl)-1,3-thiazol-4(5H)-one
CID 904163
5-Cinnamylidene-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 1498001
(5E)-2-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazol-4-one
CID 2718952

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one (CID 118719676) is (5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one is Cc1ccc(C2=NC(=O)/C(=C/c3ccc(S(C)(=O)=O)cc3)S2)cc1.
What is the InChIKey of (5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is ASRVXPYEGBBNRK-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H15NO3S2/c1-12-3-7-14(8-4-12)18-19-17(20)16(23-18)11-13-5-9-15(10-6-13)24(2,21)22/h3-11H,1-2H3/b16-11-.
What are the key properties of (5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 357.46 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-methylphenyl)-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 118719676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).