2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C28H18F3N5O3S3 — CID 99654785

About 2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 99654785) has the molecular formula C28H18F3N5O3S3 and a molecular weight of 625.68 g/mol. Its IUPAC name is 2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 99654785
• Molecular Formula: C28H18F3N5O3S3
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.05
• IUPAC Name: 2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CSc1nc2ccc(/N=C/c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)cc2s1)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H18F3N5O3S3/c29-28(30,31)18-4-3-5-20(13-18)34-25(37)16-40-27-35-21-9-8-19(14-24(21)42-27)33-15-17-7-10-23(22(12-17)36(38)39)41-26-6-1-2-11-32-26/h1-15H,16H2,(H,34,37)/b33-15+
• InChIKey: HUFXQNBXENLXOR-ROPCREHHSA-N
• XLogP: 8.25
• TPSA: 110.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 99654785) is 2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2ccc(/N=C/c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)cc2s1)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is HUFXQNBXENLXOR-ROPCREHHSA-N. The full InChI is InChI=1S/C28H18F3N5O3S3/c29-28(30,31)18-4-3-5-20(13-18)34-25(37)16-40-27-35-21-9-8-19(14-24(21)42-27)33-15-17-7-10-23(22(12-17)36(38)39)41-26-6-1-2-11-32-26/h1-15H,16H2,(H,34,37)/b33-15+.

What are the key properties of 2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 625.68 g/mol, XLogP of 8.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 99654785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).