2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide

C19H10Cl2N4O4S2 — CID 6040520

About 2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide

2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide (PubChem CID 6040520) has the molecular formula C19H10Cl2N4O4S2 and a molecular weight of 493.35 g/mol. Its IUPAC name is 2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
• PubChem CID: 6040520
• Molecular Formula: C19H10Cl2N4O4S2
• Molecular Weight: 493.35 g/mol
• Exact Mass: 491.95
• IUPAC Name: 2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
• SMILES: O=C(N/N=C\c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)o1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C19H10Cl2N4O4S2/c20-10-1-4-13(14(21)7-10)18(26)24-22-9-12-3-6-17(29-12)31-19-23-15-5-2-11(25(27)28)8-16(15)30-19/h1-9H,(H,24,26)/b22-9-
• InChIKey: HDUWWWIDVQYOJO-AFPJDJCSSA-N
• XLogP: 6.02
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.35
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide?

The IUPAC name of 2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide (CID 6040520) is 2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide is O=C(N/N=C\c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)o1)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide?

The InChIKey is HDUWWWIDVQYOJO-AFPJDJCSSA-N. The full InChI is InChI=1S/C19H10Cl2N4O4S2/c20-10-1-4-13(14(21)7-10)18(26)24-22-9-12-3-6-17(29-12)31-19-23-15-5-2-11(25(27)28)8-16(15)30-19/h1-9H,(H,24,26)/b22-9-.

What are the key properties of 2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide?

2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide has a molecular weight of 493.35 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 6040520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).