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

C24H17ClN6O4S — CID 171333141

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

3-[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 171333141) has the molecular formula C24H17ClN6O4S and a molecular weight of 520.96 g/mol. Its IUPAC name is 3-[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 171333141
• Molecular Formula: C24H17ClN6O4S
• Molecular Weight: 520.96 g/mol
• Exact Mass: 520.07
• IUPAC Name: 3-[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: Cc1cccc(OCc2nnc(NC(=O)C(C#N)=Cc3cccn3-c3ccc(Cl)c([N+](=O)[O-])c3)s2)c1
• InChI: InChI=1S/C24H17ClN6O4S/c1-15-4-2-6-19(10-15)35-14-22-28-29-24(36-22)27-23(32)16(13-26)11-17-5-3-9-30(17)18-7-8-20(25)21(12-18)31(33)34/h2-12H,14H2,1H3,(H,27,29,32)
• InChIKey: XJXYZTWODYOOQC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 135.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.96
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3-[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 171333141) is 3-[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for 3-[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is Cc1cccc(OCc2nnc(NC(=O)C(C#N)=Cc3cccn3-c3ccc(Cl)c([N+](=O)[O-])c3)s2)c1.

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

The InChIKey is XJXYZTWODYOOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN6O4S/c1-15-4-2-6-19(10-15)35-14-22-28-29-24(36-22)27-23(32)16(13-26)11-17-5-3-9-30(17)18-7-8-20(25)21(12-18)31(33)34/h2-12H,14H2,1H3,(H,27,29,32).

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

3-[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 520.96 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 171333141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).