3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine

C32H24ClN5O5S3 — CID 171669769

About 3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine

3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine (PubChem CID 171669769) has the molecular formula C32H24ClN5O5S3 and a molecular weight of 690.23 g/mol. Its IUPAC name is 3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine.

Molecular Properties

• Compound Name: 3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine
• PubChem CID: 171669769
• Molecular Formula: C32H24ClN5O5S3
• Molecular Weight: 690.23 g/mol
• Exact Mass: 689.06
• IUPAC Name: 3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine
• SMILES: CC1=NN(c2ccc(S(=O)(=O)O)cc2Cl)C(=O)/C1=c1/s/c(=C2\Sc3ccccc3N2C)c(=O)n1-c1ccccc1.c1ccncc1
• InChI: InChI=1S/C27H19ClN4O5S3.C5H5N/c1-15-22(24(33)32(29-15)19-13-12-17(14-18(19)28)40(35,36)37)26-31(16-8-4-3-5-9-16)25(34)23(39-26)27-30(2)20-10-6-7-11-21(20)38-27;1-2-4-6-5-3-1/h3-14H,1-2H3,(H,35,36,37);1-5H/b26-22+,27-23-
• InChIKey: VECFOPPUAKTWCZ-HALZXTEQSA-N
• XLogP: 4.76
• TPSA: 125.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.23
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine?

The IUPAC name of 3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine (CID 171669769) is 3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine.

What is the SMILES notation for 3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine?

The canonical SMILES for 3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine is CC1=NN(c2ccc(S(=O)(=O)O)cc2Cl)C(=O)/C1=c1/s/c(=C2\Sc3ccccc3N2C)c(=O)n1-c1ccccc1.c1ccncc1.

What is the InChIKey of 3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine?

The InChIKey is VECFOPPUAKTWCZ-HALZXTEQSA-N. The full InChI is InChI=1S/C27H19ClN4O5S3.C5H5N/c1-15-22(24(33)32(29-15)19-13-12-17(14-18(19)28)40(35,36)37)26-31(16-8-4-3-5-9-16)25(34)23(39-26)27-30(2)20-10-6-7-11-21(20)38-27;1-2-4-6-5-3-1/h3-14H,1-2H3,(H,35,36,37);1-5H/b26-22+,27-23-;.

What are the key properties of 3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine?

3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine has a molecular weight of 690.23 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine is sourced from PubChem (CID 171669769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).