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

C19H16BrNO3S — CID 19617457

IUPAC(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCOc1cc(Br)c(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC
InChIInChI=1S/C19H16BrNO3S/c1-11-4-6-12(7-5-11)19-21-18(22)17(25-19)9-13-8-15(23-2)16(24-3)10-14(13)20/h4-10H,1-3H3/b17-9-
InChIKeyFCDSBCFJAVVTNL-MFOYZWKCSA-N
MW418.31 g/mol
LogP4.84
Rot. Bonds4

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

(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one (PubChem CID 19617457) has the molecular formula C19H16BrNO3S and a molecular weight of 418.31 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
PubChem CID19617457
Molecular FormulaC19H16BrNO3S
Molecular Weight418.31 g/mol
Exact Mass417.00
IUPAC Name(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCOc1cc(Br)c(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC
InChIInChI=1S/C19H16BrNO3S/c1-11-4-6-12(7-5-11)19-21-18(22)17(25-19)9-13-8-15(23-2)16(24-3)10-14(13)20/h4-10H,1-3H3/b17-9-
InChIKeyFCDSBCFJAVVTNL-MFOYZWKCSA-N
XLogP4.84
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one (CID 19617457) is (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one is COc1cc(Br)c(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The InChIKey is FCDSBCFJAVVTNL-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H16BrNO3S/c1-11-4-6-12(7-5-11)19-21-18(22)17(25-19)9-13-8-15(23-2)16(24-3)10-14(13)20/h4-10H,1-3H3/b17-9-.
What are the key properties of (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one has a molecular weight of 418.31 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one is sourced from PubChem (CID 19617457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).