N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide

C24H20N4O6S2 — CID 98095532

About N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide

N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide (PubChem CID 98095532) has the molecular formula C24H20N4O6S2 and a molecular weight of 524.58 g/mol. Its IUPAC name is N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide
• PubChem CID: 98095532
• Molecular Formula: C24H20N4O6S2
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.08
• IUPAC Name: N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)N/N=C\c2cc([N+](=O)[O-])ccc2Sc2nc3ccccc3s2)cc(OC)c1OC
• InChI: InChI=1S/C24H20N4O6S2/c1-32-18-11-14(12-19(33-2)22(18)34-3)23(29)27-25-13-15-10-16(28(30)31)8-9-20(15)35-24-26-17-6-4-5-7-21(17)36-24/h4-13H,1-3H3,(H,27,29)/b25-13-
• InChIKey: FDTVGBLLRNVSOO-MXAYSNPKSA-N
• XLogP: 5.15
• TPSA: 125.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide (CID 98095532) is N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N/N=C\c2cc([N+](=O)[O-])ccc2Sc2nc3ccccc3s2)cc(OC)c1OC.

What is the InChIKey of N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide?

The InChIKey is FDTVGBLLRNVSOO-MXAYSNPKSA-N. The full InChI is InChI=1S/C24H20N4O6S2/c1-32-18-11-14(12-19(33-2)22(18)34-3)23(29)27-25-13-15-10-16(28(30)31)8-9-20(15)35-24-26-17-6-4-5-7-21(17)36-24/h4-13H,1-3H3,(H,27,29)/b25-13-.

What are the key properties of N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide?

N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide has a molecular weight of 524.58 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 98095532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).