2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide

C30H21N5O3S4 — CID 3912192

About 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide

2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide (PubChem CID 3912192) has the molecular formula C30H21N5O3S4 and a molecular weight of 627.80 g/mol. Its IUPAC name is 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide.

Molecular Properties

• Compound Name: 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide
• PubChem CID: 3912192
• Molecular Formula: C30H21N5O3S4
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.05
• IUPAC Name: 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide
• SMILES: O=C(CSc1nc2ccc(/N=C/c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)cc2s1)NCc1ccccc1
• InChI: InChI=1S/C30H21N5O3S4/c36-28(32-16-19-6-2-1-3-7-19)18-39-29-33-23-12-11-21(15-27(23)42-29)31-17-20-10-13-26(24(14-20)35(37)38)41-30-34-22-8-4-5-9-25(22)40-30/h1-15,17H,16,18H2,(H,32,36)/b31-17+
• InChIKey: UBWICZRFZZKOOO-KBVAKVRCSA-N
• XLogP: 8.12
• TPSA: 110.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.80
LogP ≤ 5	8.12
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 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide?

The IUPAC name of 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide (CID 3912192) is 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide.

What is the SMILES notation for 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide?

The canonical SMILES for 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide is O=C(CSc1nc2ccc(/N=C/c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)cc2s1)NCc1ccccc1.

What is the InChIKey of 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide?

The InChIKey is UBWICZRFZZKOOO-KBVAKVRCSA-N. The full InChI is InChI=1S/C30H21N5O3S4/c36-28(32-16-19-6-2-1-3-7-19)18-39-29-33-23-12-11-21(15-27(23)42-29)31-17-20-10-13-26(24(14-20)35(37)38)41-30-34-22-8-4-5-9-25(22)40-30/h1-15,17H,16,18H2,(H,32,36)/b31-17+.

What are the key properties of 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide?

2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide has a molecular weight of 627.80 g/mol, XLogP of 8.12, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide is sourced from PubChem (CID 3912192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).