5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

C25H22N4O3S3 — CID 1108886

IUPAC5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCn1c(=C2C(=O)N(C)C(=S)N2c2ccccc2)sc(=C2Sc3ccc(OC)cc3N2C)c1=O
InChIInChI=1S/C25H22N4O3S3/c1-5-13-28-22(31)20(24-26(2)17-14-16(32-4)11-12-18(17)34-24)35-23(28)19-21(30)27(3)25(33)29(19)15-9-7-6-8-10-15/h5-12,14H,1,13H2,2-4H3
InChIKeyRDFMSGJKXMTCJJ-UHFFFAOYSA-N
MW522.68 g/mol
LogP2.78
Rot. Bonds4

About 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 1108886) has the molecular formula C25H22N4O3S3 and a molecular weight of 522.68 g/mol. Its IUPAC name is 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID1108886
Molecular FormulaC25H22N4O3S3
Molecular Weight522.68 g/mol
Exact Mass522.09
IUPAC Name5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCn1c(=C2C(=O)N(C)C(=S)N2c2ccccc2)sc(=C2Sc3ccc(OC)cc3N2C)c1=O
InChIInChI=1S/C25H22N4O3S3/c1-5-13-28-22(31)20(24-26(2)17-14-16(32-4)11-12-18(17)34-24)35-23(28)19-21(30)27(3)25(33)29(19)15-9-7-6-8-10-15/h5-12,14H,1,13H2,2-4H3
InChIKeyRDFMSGJKXMTCJJ-UHFFFAOYSA-N
XLogP2.78
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 1108886) is 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCn1c(=C2C(=O)N(C)C(=S)N2c2ccccc2)sc(=C2Sc3ccc(OC)cc3N2C)c1=O.
What is the InChIKey of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is RDFMSGJKXMTCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S3/c1-5-13-28-22(31)20(24-26(2)17-14-16(32-4)11-12-18(17)34-24)35-23(28)19-21(30)27(3)25(33)29(19)15-9-7-6-8-10-15/h5-12,14H,1,13H2,2-4H3.
What are the key properties of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 522.68 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 1108886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).