(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide

C24H16ClN5O3S — CID 108853881

About (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide

(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide (PubChem CID 108853881) has the molecular formula C24H16ClN5O3S and a molecular weight of 489.94 g/mol. Its IUPAC name is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
• PubChem CID: 108853881
• Molecular Formula: C24H16ClN5O3S
• Molecular Weight: 489.94 g/mol
• Exact Mass: 489.07
• IUPAC Name: (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
• SMILES: Cc1ccc2nc(-c3ccc(N/C=C(/C#N)C(=O)Nc4cc([N+](=O)[O-])ccc4Cl)cc3)sc2c1
• InChI: InChI=1S/C24H16ClN5O3S/c1-14-2-9-20-22(10-14)34-24(29-20)15-3-5-17(6-4-15)27-13-16(12-26)23(31)28-21-11-18(30(32)33)7-8-19(21)25/h2-11,13,27H,1H3,(H,28,31)/b16-13-
• InChIKey: IMEOEMGTICGSEQ-SSZFMOIBSA-N
• XLogP: 6.29
• TPSA: 120.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.94
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide?

The IUPAC name of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide (CID 108853881) is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide.

What is the SMILES notation for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide?

The canonical SMILES for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide is Cc1ccc2nc(-c3ccc(N/C=C(/C#N)C(=O)Nc4cc([N+](=O)[O-])ccc4Cl)cc3)sc2c1.

What is the InChIKey of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide?

The InChIKey is IMEOEMGTICGSEQ-SSZFMOIBSA-N. The full InChI is InChI=1S/C24H16ClN5O3S/c1-14-2-9-20-22(10-14)34-24(29-20)15-3-5-17(6-4-15)27-13-16(12-26)23(31)28-21-11-18(30(32)33)7-8-19(21)25/h2-11,13,27H,1H3,(H,28,31)/b16-13-.

What are the key properties of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide?

(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide has a molecular weight of 489.94 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide is sourced from PubChem (CID 108853881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).