5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

C27H23N3O2S2 — CID 3473896

IUPAC5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2C)S/C1=N\c1ccccc1-c1ccccc1
InChIInChI=1S/C27H23N3O2S2/c1-4-16-30-25(31)24(26-29(2)22-17-19(32-3)14-15-23(22)33-26)34-27(30)28-21-13-9-8-12-20(21)18-10-6-5-7-11-18/h4-15,17H,1,16H2,2-3H3/b26-24?,28-27-
InChIKeyGSIKJADURZBFQU-OSXSRTQZSA-N
MW485.63 g/mol
LogP6.52
Rot. Bonds5

About 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3473896) has the molecular formula C27H23N3O2S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID3473896
Molecular FormulaC27H23N3O2S2
Molecular Weight485.63 g/mol
Exact Mass485.12
IUPAC Name5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2C)S/C1=N\c1ccccc1-c1ccccc1
InChIInChI=1S/C27H23N3O2S2/c1-4-16-30-25(31)24(26-29(2)22-17-19(32-3)14-15-23(22)33-26)34-27(30)28-21-13-9-8-12-20(21)18-10-6-5-7-11-18/h4-15,17H,1,16H2,2-3H3/b26-24?,28-27-
InChIKeyGSIKJADURZBFQU-OSXSRTQZSA-N
XLogP6.52
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3473896) is 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-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-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=C2Sc3ccc(OC)cc3N2C)S/C1=N\c1ccccc1-c1ccccc1.
What is the InChIKey of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is GSIKJADURZBFQU-OSXSRTQZSA-N. The full InChI is InChI=1S/C27H23N3O2S2/c1-4-16-30-25(31)24(26-29(2)22-17-19(32-3)14-15-23(22)33-26)34-27(30)28-21-13-9-8-12-20(21)18-10-6-5-7-11-18/h4-15,17H,1,16H2,2-3H3/b26-24?,28-27-.
What are the key properties of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 485.63 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3473896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).