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

C18H13NO3S — CID 2253206

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)cc1
InChIInChI=1S/C18H13NO3S/c1-11-2-5-13(6-3-11)18-19-17(20)16(23-18)9-12-4-7-14-15(8-12)22-10-21-14/h2-9H,10H2,1H3/b16-9-
InChIKeyIPQDCCUXKHSTLG-SXGWCWSVSA-N
MW323.37 g/mol
LogP3.78
Rot. Bonds2

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

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one (PubChem CID 2253206) has the molecular formula C18H13NO3S and a molecular weight of 323.37 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one
PubChem CID2253206
Molecular FormulaC18H13NO3S
Molecular Weight323.37 g/mol
Exact Mass323.06
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)cc1
InChIInChI=1S/C18H13NO3S/c1-11-2-5-13(6-3-11)18-19-17(20)16(23-18)9-12-4-7-14-15(8-12)22-10-21-14/h2-9H,10H2,1H3/b16-9-
InChIKeyIPQDCCUXKHSTLG-SXGWCWSVSA-N
XLogP3.78
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.78
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-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one (CID 2253206) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one is Cc1ccc(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)cc1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one?
The InChIKey is IPQDCCUXKHSTLG-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H13NO3S/c1-11-2-5-13(6-3-11)18-19-17(20)16(23-18)9-12-4-7-14-15(8-12)22-10-21-14/h2-9H,10H2,1H3/b16-9-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one has a molecular weight of 323.37 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one is sourced from PubChem (CID 2253206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).