2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

C31H26BrN5O3S2 — CID 135485209

About 2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 135485209) has the molecular formula C31H26BrN5O3S2 and a molecular weight of 660.62 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 135485209
• Molecular Formula: C31H26BrN5O3S2
• Molecular Weight: 660.62 g/mol
• Exact Mass: 659.07
• IUPAC Name: 2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCn1c(=C2C(=O)N(c3ccccc3)N/C2=N\c2cccc(Br)c2)sc(=C2Sc3ccc(OC)cc3N2CC)c1=O
• InChI: InChI=1S/C31H26BrN5O3S2/c1-4-16-36-29(39)26(31-35(5-2)23-18-22(40-3)14-15-24(23)41-31)42-30(36)25-27(33-20-11-9-10-19(32)17-20)34-37(28(25)38)21-12-7-6-8-13-21/h4,6-15,17-18H,1,5,16H2,2-3H3,(H,33,34)
• InChIKey: QQZPYPBIXQDEST-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 79.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.62
LogP ≤ 5	5.00
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 2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of 2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 135485209) is 2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCn1c(=C2C(=O)N(c3ccccc3)N/C2=N\c2cccc(Br)c2)sc(=C2Sc3ccc(OC)cc3N2CC)c1=O.

What is the InChIKey of 2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is QQZPYPBIXQDEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrN5O3S2/c1-4-16-36-29(39)26(31-35(5-2)23-18-22(40-3)14-15-24(23)41-31)42-30(36)25-27(33-20-11-9-10-19(32)17-20)34-37(28(25)38)21-12-7-6-8-13-21/h4,6-15,17-18H,1,5,16H2,2-3H3,(H,33,34).

What are the key properties of 2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 660.62 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135485209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).