(Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C22H19ClN6O3S — CID 170915865

About (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170915865) has the molecular formula C22H19ClN6O3S and a molecular weight of 482.95 g/mol. Its IUPAC name is (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170915865
• Molecular Formula: C22H19ClN6O3S
• Molecular Weight: 482.95 g/mol
• Exact Mass: 482.09
• IUPAC Name: (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: N#C/C(=C/c1cccn1-c1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1nnc(C2CCCCC2)s1
• InChI: InChI=1S/C22H19ClN6O3S/c23-18-9-8-17(29(31)32)12-19(18)28-10-4-7-16(28)11-15(13-24)20(30)25-22-27-26-21(33-22)14-5-2-1-3-6-14/h4,7-12,14H,1-3,5-6H2,(H,25,27,30)/b15-11-
• InChIKey: KQYDHSNHYDCXAL-PTNGSMBKSA-N
• XLogP: 5.48
• TPSA: 126.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.95
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170915865) is (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is N#C/C(=C/c1cccn1-c1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1nnc(C2CCCCC2)s1.

What is the InChIKey of (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is KQYDHSNHYDCXAL-PTNGSMBKSA-N. The full InChI is InChI=1S/C22H19ClN6O3S/c23-18-9-8-17(29(31)32)12-19(18)28-10-4-7-16(28)11-15(13-24)20(30)25-22-27-26-21(33-22)14-5-2-1-3-6-14/h4,7-12,14H,1-3,5-6H2,(H,25,27,30)/b15-11-.

What are the key properties of (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

(Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 482.95 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170915865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).