(5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

C19H16FNO2S2 — CID 68893528

IUPAC(5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)/C(=C/c2ccc(OCc3ccc(C)c(F)c3)cc2)S1
InChIInChI=1S/C19H16FNO2S2/c1-12-3-4-14(9-16(12)20)11-23-15-7-5-13(6-8-15)10-17-18(22)21-19(24-2)25-17/h3-10H,11H2,1-2H3/b17-10-
InChIKeyBXJHQTFWXUQGMG-YVLHZVERSA-N
MW373.47 g/mol
LogP5.05
Rot. Bonds4

About (5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

(5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (PubChem CID 68893528) has the molecular formula C19H16FNO2S2 and a molecular weight of 373.47 g/mol. Its IUPAC name is (5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
PubChem CID68893528
Molecular FormulaC19H16FNO2S2
Molecular Weight373.47 g/mol
Exact Mass373.06
IUPAC Name(5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)/C(=C/c2ccc(OCc3ccc(C)c(F)c3)cc2)S1
InChIInChI=1S/C19H16FNO2S2/c1-12-3-4-14(9-16(12)20)11-23-15-7-5-13(6-8-15)10-17-18(22)21-19(24-2)25-17/h3-10H,11H2,1-2H3/b17-10-
InChIKeyBXJHQTFWXUQGMG-YVLHZVERSA-N
XLogP5.05
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.47
LogP ≤ 55.05
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-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (CID 68893528) is (5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is CSC1=NC(=O)/C(=C/c2ccc(OCc3ccc(C)c(F)c3)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The InChIKey is BXJHQTFWXUQGMG-YVLHZVERSA-N. The full InChI is InChI=1S/C19H16FNO2S2/c1-12-3-4-14(9-16(12)20)11-23-15-7-5-13(6-8-15)10-17-18(22)21-19(24-2)25-17/h3-10H,11H2,1-2H3/b17-10-.
What are the key properties of (5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
(5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one has a molecular weight of 373.47 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 68893528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).