(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-propoxyphenyl)-1,3-thiazol-4-one

C20H19NO3S — CID 70681522

IUPAC(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-propoxyphenyl)-1,3-thiazol-4-one
SMILESCCCOc1ccc(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)cc1
InChIInChI=1S/C20H19NO3S/c1-3-12-24-17-10-6-15(7-11-17)20-21-19(22)18(25-20)13-14-4-8-16(23-2)9-5-14/h4-11,13H,3,12H2,1-2H3/b18-13-
InChIKeyRLINKXGUPVHWEW-AQTBWJFISA-N
MW353.44 g/mol
LogP4.55
Rot. Bonds6

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

(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-propoxyphenyl)-1,3-thiazol-4-one (PubChem CID 70681522) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is (5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-propoxyphenyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-propoxyphenyl)-1,3-thiazol-4-one
PubChem CID70681522
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-propoxyphenyl)-1,3-thiazol-4-one
SMILESCCCOc1ccc(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)cc1
InChIInChI=1S/C20H19NO3S/c1-3-12-24-17-10-6-15(7-11-17)20-21-19(22)18(25-20)13-14-4-8-16(23-2)9-5-14/h4-11,13H,3,12H2,1-2H3/b18-13-
InChIKeyRLINKXGUPVHWEW-AQTBWJFISA-N
XLogP4.55
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.55
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-methoxyphenyl)methylidene]-2-(4-propoxyphenyl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-propoxyphenyl)-1,3-thiazol-4-one (CID 70681522) is (5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-propoxyphenyl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-propoxyphenyl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-propoxyphenyl)-1,3-thiazol-4-one is CCCOc1ccc(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)cc1.
What is the InChIKey of (5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-propoxyphenyl)-1,3-thiazol-4-one?
The InChIKey is RLINKXGUPVHWEW-AQTBWJFISA-N. The full InChI is InChI=1S/C20H19NO3S/c1-3-12-24-17-10-6-15(7-11-17)20-21-19(22)18(25-20)13-14-4-8-16(23-2)9-5-14/h4-11,13H,3,12H2,1-2H3/b18-13-.
What are the key properties of (5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-propoxyphenyl)-1,3-thiazol-4-one?
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-propoxyphenyl)-1,3-thiazol-4-one has a molecular weight of 353.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-propoxyphenyl)-1,3-thiazol-4-one is sourced from PubChem (CID 70681522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).