(2E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

C29H23N5O2S2 — CID 135646896

About (2E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

(2E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 135646896) has the molecular formula C29H23N5O2S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is (2E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 135646896
• Molecular Formula: C29H23N5O2S2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.13
• IUPAC Name: (2E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(c2ccccc2)N/C1=N\c1ccccc1
• InChI: InChI=1S/C29H23N5O2S2/c1-3-18-33-27(36)24(29-32(2)21-16-10-11-17-22(21)37-29)38-28(33)23-25(30-19-12-6-4-7-13-19)31-34(26(23)35)20-14-8-5-9-15-20/h3-17H,1,18H2,2H3,(H,30,31)/b28-23+,29-24-
• InChIKey: QPSNHAWRTKDJEL-ABHBNJMISA-N
• XLogP: 3.84
• TPSA: 69.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 135646896) is (2E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(c2ccccc2)N/C1=N\c1ccccc1.

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

The InChIKey is QPSNHAWRTKDJEL-ABHBNJMISA-N. The full InChI is InChI=1S/C29H23N5O2S2/c1-3-18-33-27(36)24(29-32(2)21-16-10-11-17-22(21)37-29)38-28(33)23-25(30-19-12-6-4-7-13-19)31-34(26(23)35)20-14-8-5-9-15-20/h3-17H,1,18H2,2H3,(H,30,31)/b28-23+,29-24-.

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

(2E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 537.67 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135646896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).