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

C18H14ClN5O2S — CID 171333053

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

3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171333053) has the molecular formula C18H14ClN5O2S and a molecular weight of 399.86 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 171333053
• Molecular Formula: C18H14ClN5O2S
• Molecular Weight: 399.86 g/mol
• Exact Mass: 399.06
• IUPAC Name: 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: COc1ccc(-n2cccc2C=C(C#N)C(=O)Nc2nnc(C)s2)cc1Cl
• InChI: InChI=1S/C18H14ClN5O2S/c1-11-22-23-18(27-11)21-17(25)12(10-20)8-13-4-3-7-24(13)14-5-6-16(26-2)15(19)9-14/h3-9H,1-2H3,(H,21,23,25)
• InChIKey: RHNZGOLFJOCWJM-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.86
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

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

The IUPAC name of 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171333053) is 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1ccc(-n2cccc2C=C(C#N)C(=O)Nc2nnc(C)s2)cc1Cl.

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

The InChIKey is RHNZGOLFJOCWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S/c1-11-22-23-18(27-11)21-17(25)12(10-20)8-13-4-3-7-24(13)14-5-6-16(26-2)15(19)9-14/h3-9H,1-2H3,(H,21,23,25).

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

3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 399.86 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171333053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).