(2Z,5Z)-5-(5-methoxy-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

C30H25N5O3S2 — CID 135492607

About (2Z,5Z)-5-(5-methoxy-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

(2Z,5Z)-5-(5-methoxy-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 135492607) has the molecular formula C30H25N5O3S2 and a molecular weight of 567.70 g/mol. Its IUPAC name is (2Z,5Z)-5-(5-methoxy-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: (2Z,5Z)-5-(5-methoxy-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: 135492607
• Molecular Formula: C30H25N5O3S2
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.14
• IUPAC Name: (2Z,5Z)-5-(5-methoxy-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/Sc3ccc(OC)cc3N2C)s/c1=C1\C(=O)N(c2ccccc2)N\C1=N/c1ccccc1
• InChI: InChI=1S/C30H25N5O3S2/c1-4-17-34-28(37)25(30-33(2)22-18-21(38-3)15-16-23(22)39-30)40-29(34)24-26(31-19-11-7-5-8-12-19)32-35(27(24)36)20-13-9-6-10-14-20/h4-16,18H,1,17H2,2-3H3,(H,31,32)/b29-24-,30-25-
• InChIKey: HXSARSBDAXIQMV-CHGLVIDESA-N
• XLogP: 3.84
• TPSA: 79.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (2Z,5Z)-5-(5-methoxy-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 (2Z,5Z)-5-(5-methoxy-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 135492607) is (2Z,5Z)-5-(5-methoxy-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 (2Z,5Z)-5-(5-methoxy-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 (2Z,5Z)-5-(5-methoxy-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/Sc3ccc(OC)cc3N2C)s/c1=C1\C(=O)N(c2ccccc2)N\C1=N/c1ccccc1.

What is the InChIKey of (2Z,5Z)-5-(5-methoxy-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 HXSARSBDAXIQMV-CHGLVIDESA-N. The full InChI is InChI=1S/C30H25N5O3S2/c1-4-17-34-28(37)25(30-33(2)22-18-21(38-3)15-16-23(22)39-30)40-29(34)24-26(31-19-11-7-5-8-12-19)32-35(27(24)36)20-13-9-6-10-14-20/h4-16,18H,1,17H2,2-3H3,(H,31,32)/b29-24-,30-25-.

What are the key properties of (2Z,5Z)-5-(5-methoxy-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?

(2Z,5Z)-5-(5-methoxy-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 567.70 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-5-(5-methoxy-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 135492607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).