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

C25H21N5O2S — CID 170915081

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

(Z)-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[1-(4-methylphenyl)pyrrol-2-yl]prop-2-enamide (PubChem CID 170915081) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is (Z)-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[1-(4-methylphenyl)pyrrol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[1-(4-methylphenyl)pyrrol-2-yl]prop-2-enamide
• PubChem CID: 170915081
• Molecular Formula: C25H21N5O2S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.14
• IUPAC Name: (Z)-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[1-(4-methylphenyl)pyrrol-2-yl]prop-2-enamide
• SMILES: Cc1ccc(-n2cccc2/C=C(/C#N)C(=O)Nc2nnc(COc3ccccc3C)s2)cc1
• InChI: InChI=1S/C25H21N5O2S/c1-17-9-11-20(12-10-17)30-13-5-7-21(30)14-19(15-26)24(31)27-25-29-28-23(33-25)16-32-22-8-4-3-6-18(22)2/h3-14H,16H2,1-2H3,(H,27,29,31)/b19-14-
• InChIKey: XKMKVBWQSPLCRC-RGEXLXHISA-N
• XLogP: 5.07
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	5.07
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 (Z)-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[1-(4-methylphenyl)pyrrol-2-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[1-(4-methylphenyl)pyrrol-2-yl]prop-2-enamide (CID 170915081) is (Z)-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[1-(4-methylphenyl)pyrrol-2-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[1-(4-methylphenyl)pyrrol-2-yl]prop-2-enamide is Cc1ccc(-n2cccc2/C=C(/C#N)C(=O)Nc2nnc(COc3ccccc3C)s2)cc1.

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

The InChIKey is XKMKVBWQSPLCRC-RGEXLXHISA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-17-9-11-20(12-10-17)30-13-5-7-21(30)14-19(15-26)24(31)27-25-29-28-23(33-25)16-32-22-8-4-3-6-18(22)2/h3-14H,16H2,1-2H3,(H,27,29,31)/b19-14-.

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

(Z)-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[1-(4-methylphenyl)pyrrol-2-yl]prop-2-enamide has a molecular weight of 455.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[1-(4-methylphenyl)pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 170915081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).