2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide

C26H22N6O6S3 — CID 124530050

About 2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide

2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide (PubChem CID 124530050) has the molecular formula C26H22N6O6S3 and a molecular weight of 610.70 g/mol. Its IUPAC name is 2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide
• PubChem CID: 124530050
• Molecular Formula: C26H22N6O6S3
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.08
• IUPAC Name: 2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H22N6O6S3/c1-3-13-30(14-4-2)41(37,38)25-16-19(31(33)34)10-11-21(25)29-27-17-18-9-12-24(22(15-18)32(35)36)40-26-28-20-7-5-6-8-23(20)39-26/h3-12,15-17,29H,1-2,13-14H2/b27-17-
• InChIKey: LADNJUXRWKENMR-PKAZHMFMSA-N
• XLogP: 6.07
• TPSA: 160.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide?

The IUPAC name of 2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide (CID 124530050) is 2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide.

What is the SMILES notation for 2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide?

The canonical SMILES for 2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide is C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide?

The InChIKey is LADNJUXRWKENMR-PKAZHMFMSA-N. The full InChI is InChI=1S/C26H22N6O6S3/c1-3-13-30(14-4-2)41(37,38)25-16-19(31(33)34)10-11-21(25)29-27-17-18-9-12-24(22(15-18)32(35)36)40-26-28-20-7-5-6-8-23(20)39-26/h3-12,15-17,29H,1-2,13-14H2/b27-17-.

What are the key properties of 2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide?

2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide has a molecular weight of 610.70 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 124530050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).