1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid

C27H23N7O5S — CID 139759760

About 1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid

1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 139759760) has the molecular formula C27H23N7O5S and a molecular weight of 557.59 g/mol. Its IUPAC name is 1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid
• PubChem CID: 139759760
• Molecular Formula: C27H23N7O5S
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.15
• IUPAC Name: 1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid
• SMILES: CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N\C(=O)C2(C(=O)O)C=CC=C(C(=O)O)C2)s1
• InChI: InChI=1S/C27H23N7O5S/c1-2-21-31-34(26(40-21)28-24(37)27(25(38)39)13-5-6-18(14-27)23(35)36)15-16-9-11-17(12-10-16)19-7-3-4-8-20(19)22-29-32-33-30-22/h3-13H,2,14-15H2,1H3,(H,35,36)(H,38,39)(H,29,30,32,33)/b28-26+
• InChIKey: GKQCBYHLOJHMGI-BYCLXTJYSA-N
• XLogP: 2.87
• TPSA: 176.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid?

The IUPAC name of 1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 139759760) is 1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid.

What is the SMILES notation for 1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid?

The canonical SMILES for 1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid is CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N\C(=O)C2(C(=O)O)C=CC=C(C(=O)O)C2)s1.

What is the InChIKey of 1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid?

The InChIKey is GKQCBYHLOJHMGI-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H23N7O5S/c1-2-21-31-34(26(40-21)28-24(37)27(25(38)39)13-5-6-18(14-27)23(35)36)15-16-9-11-17(12-10-16)19-7-3-4-8-20(19)22-29-32-33-30-22/h3-13H,2,14-15H2,1H3,(H,35,36)(H,38,39)(H,29,30,32,33)/b28-26+.

What are the key properties of 1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid?

1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 557.59 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 139759760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).