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

C27H18FN5O3S3 — CID 98114648

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

N-(4-fluorophenyl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 98114648) has the molecular formula C27H18FN5O3S3 and a molecular weight of 575.67 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 98114648
• Molecular Formula: C27H18FN5O3S3
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.06
• IUPAC Name: N-(4-fluorophenyl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc2ccc(/N=C/c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)cc2s1)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H18FN5O3S3/c28-18-5-7-19(8-6-18)31-25(34)16-37-27-32-21-10-9-20(14-24(21)39-27)30-15-17-4-11-23(22(13-17)33(35)36)38-26-3-1-2-12-29-26/h1-15H,16H2,(H,31,34)/b30-15+
• InChIKey: YORYUCJJFNHIDB-FJEPWZHXSA-N
• XLogP: 7.37
• TPSA: 110.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	7.37
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 N-(4-fluorophenyl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 98114648) is N-(4-fluorophenyl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-fluorophenyl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2ccc(/N=C/c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)cc2s1)Nc1ccc(F)cc1.

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

The InChIKey is YORYUCJJFNHIDB-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H18FN5O3S3/c28-18-5-7-19(8-6-18)31-25(34)16-37-27-32-21-10-9-20(14-24(21)39-27)30-15-17-4-11-23(22(13-17)33(35)36)38-26-3-1-2-12-29-26/h1-15H,16H2,(H,31,34)/b30-15+.

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

N-(4-fluorophenyl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 575.67 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 98114648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).