2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

C33H22N6O5S3 — CID 57351187

About 2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (PubChem CID 57351187) has the molecular formula C33H22N6O5S3 and a molecular weight of 678.78 g/mol. Its IUPAC name is 2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• PubChem CID: 57351187
• Molecular Formula: C33H22N6O5S3
• Molecular Weight: 678.78 g/mol
• Exact Mass: 678.08
• IUPAC Name: 2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• SMILES: Cc1ccc2nc(-c3ccc4nc(-c5ccc(NN=c6ccc(=O)c(=NNc7ccccc7)c6=O)cc5)sc4c3)sc2c1S(=O)(=O)O
• InChI: InChI=1S/C33H22N6O5S3/c1-18-7-13-25-30(31(18)47(42,43)44)46-33(35-25)20-10-14-23-27(17-20)45-32(34-23)19-8-11-22(12-9-19)36-38-24-15-16-26(40)28(29(24)41)39-37-21-5-3-2-4-6-21/h2-17,36-37H,1H3,(H,42,43,44)
• InChIKey: KJKBOTRKLVOQIA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 163.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.78
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The IUPAC name of 2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (CID 57351187) is 2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

What is the SMILES notation for 2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The canonical SMILES for 2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is Cc1ccc2nc(-c3ccc4nc(-c5ccc(NN=c6ccc(=O)c(=NNc7ccccc7)c6=O)cc5)sc4c3)sc2c1S(=O)(=O)O.

What is the InChIKey of 2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The InChIKey is KJKBOTRKLVOQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N6O5S3/c1-18-7-13-25-30(31(18)47(42,43)44)46-33(35-25)20-10-14-23-27(17-20)45-32(34-23)19-8-11-22(12-9-19)36-38-24-15-16-26(40)28(29(24)41)39-37-21-5-3-2-4-6-21/h2-17,36-37H,1H3,(H,42,43,44).

What are the key properties of 2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 678.78 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 57351187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).