(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide

C27H21FN4O3S — CID 170910296

About (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide

(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide (PubChem CID 170910296) has the molecular formula C27H21FN4O3S and a molecular weight of 500.56 g/mol. Its IUPAC name is (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
• PubChem CID: 170910296
• Molecular Formula: C27H21FN4O3S
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.13
• IUPAC Name: (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2nnc(Cc3ccccc3)s2)ccc1OCc1ccccc1F
• InChI: InChI=1S/C27H21FN4O3S/c1-34-24-14-19(11-12-23(24)35-17-20-9-5-6-10-22(20)28)13-21(16-29)26(33)30-27-32-31-25(36-27)15-18-7-3-2-4-8-18/h2-14H,15,17H2,1H3,(H,30,32,33)/b21-13-
• InChIKey: NGYPXSWCCDYEGI-BKUYFWCQSA-N
• XLogP: 5.40
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	5.40
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)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide?

The IUPAC name of (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide (CID 170910296) is (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide?

The canonical SMILES for (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nnc(Cc3ccccc3)s2)ccc1OCc1ccccc1F.

What is the InChIKey of (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide?

The InChIKey is NGYPXSWCCDYEGI-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H21FN4O3S/c1-34-24-14-19(11-12-23(24)35-17-20-9-5-6-10-22(20)28)13-21(16-29)26(33)30-27-32-31-25(36-27)15-18-7-3-2-4-8-18/h2-14H,15,17H2,1H3,(H,30,32,33)/b21-13-.

What are the key properties of (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide?

(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 500.56 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 170910296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).