1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone

C34H22N4O3S3 — CID 99654782

About 1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone

1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone (PubChem CID 99654782) has the molecular formula C34H22N4O3S3 and a molecular weight of 630.78 g/mol. Its IUPAC name is 1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 99654782
• Molecular Formula: C34H22N4O3S3
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.09
• IUPAC Name: 1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone
• SMILES: O=C(CSc1nc2ccc(/N=C/c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)cc2s1)c1ccc2c(c1)-c1ccccc1C2
• InChI: InChI=1S/C34H22N4O3S3/c39-30(24-10-9-23-16-22-5-1-2-6-26(22)27(23)17-24)20-42-34-37-28-12-11-25(18-32(28)44-34)36-19-21-8-13-31(29(15-21)38(40)41)43-33-7-3-4-14-35-33/h1-15,17-19H,16,20H2/b36-19+
• InChIKey: ZNFNSVQFVTULCB-ODNPBWNPSA-N
• XLogP: 9.05
• TPSA: 98.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
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 1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone (CID 99654782) is 1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nc2ccc(/N=C/c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)cc2s1)c1ccc2c(c1)-c1ccccc1C2.

What is the InChIKey of 1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone?

The InChIKey is ZNFNSVQFVTULCB-ODNPBWNPSA-N. The full InChI is InChI=1S/C34H22N4O3S3/c39-30(24-10-9-23-16-22-5-1-2-6-26(22)27(23)17-24)20-42-34-37-28-12-11-25(18-32(28)44-34)36-19-21-8-13-31(29(15-21)38(40)41)43-33-7-3-4-14-35-33/h1-15,17-19H,16,20H2/b36-19+.

What are the key properties of 1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone?

1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone has a molecular weight of 630.78 g/mol, XLogP of 9.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 99654782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).