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

C25H20ClN5O3S — CID 171333136

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

3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 171333136) has the molecular formula C25H20ClN5O3S and a molecular weight of 505.99 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 171333136
• Molecular Formula: C25H20ClN5O3S
• Molecular Weight: 505.99 g/mol
• Exact Mass: 505.10
• IUPAC Name: 3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: COc1ccc(Cl)cc1-n1cccc1C=C(C#N)C(=O)Nc1nnc(COc2ccccc2C)s1
• InChI: InChI=1S/C25H20ClN5O3S/c1-16-6-3-4-8-21(16)34-15-23-29-30-25(35-23)28-24(32)17(14-27)12-19-7-5-11-31(19)20-13-18(26)9-10-22(20)33-2/h3-13H,15H2,1-2H3,(H,28,30,32)
• InChIKey: RLOMQRHUXAZMDW-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 102.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.99
LogP ≤ 5	5.42
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'}

Frequently Asked Questions

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

The IUPAC name of 3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 171333136) is 3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for 3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1ccc(Cl)cc1-n1cccc1C=C(C#N)C(=O)Nc1nnc(COc2ccccc2C)s1.

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

The InChIKey is RLOMQRHUXAZMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O3S/c1-16-6-3-4-8-21(16)34-15-23-29-30-25(35-23)28-24(32)17(14-27)12-19-7-5-11-31(19)20-13-18(26)9-10-22(20)33-2/h3-13H,15H2,1-2H3,(H,28,30,32).

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

3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 505.99 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 171333136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).