(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one

C28H23N3OS2 — CID 92953051

About (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one

(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 92953051) has the molecular formula C28H23N3OS2 and a molecular weight of 481.65 g/mol. Its IUPAC name is (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 92953051
• Molecular Formula: C28H23N3OS2
• Molecular Weight: 481.65 g/mol
• Exact Mass: 481.13
• IUPAC Name: (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N\c1ccc(/C=C\c2ccccc2)cc1
• InChI: InChI=1S/C28H23N3OS2/c1-3-19-31-26(32)25(27-30(2)23-11-7-8-12-24(23)33-27)34-28(31)29-22-17-15-21(16-18-22)14-13-20-9-5-4-6-10-20/h3-18H,1,19H2,2H3/b14-13-,27-25+,29-28-
• InChIKey: CCIAAFBFJWSDFB-JODYGNNISA-N
• XLogP: 7.02
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.65
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 92953051) is (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N\c1ccc(/C=C\c2ccccc2)cc1.

What is the InChIKey of (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is CCIAAFBFJWSDFB-JODYGNNISA-N. The full InChI is InChI=1S/C28H23N3OS2/c1-3-19-31-26(32)25(27-30(2)23-11-7-8-12-24(23)33-27)34-28(31)29-22-17-15-21(16-18-22)14-13-20-9-5-4-6-10-20/h3-18H,1,19H2,2H3/b14-13-,27-25+,29-28-.

What are the key properties of (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one?

(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 481.65 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 92953051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).