1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate

C34H37N7O6S — CID 67705776

About 1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate

1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate (PubChem CID 67705776) has the molecular formula C34H37N7O6S and a molecular weight of 671.78 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate.

Molecular Properties

• Compound Name: 1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate
• PubChem CID: 67705776
• Molecular Formula: C34H37N7O6S
• Molecular Weight: 671.78 g/mol
• Exact Mass: 671.25
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate
• SMILES: CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)C2=C(C(=O)OC(C)OC(=O)OC3CCCCC3)CCC2)s1
• InChI: InChI=1S/C34H37N7O6S/c1-3-29-38-41(20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-36-39-40-37-30)33(48-29)35-31(42)27-14-9-15-28(27)32(43)45-21(2)46-34(44)47-24-10-5-4-6-11-24/h7-8,12-13,16-19,21,24H,3-6,9-11,14-15,20H2,1-2H3,(H,36,37,39,40)/b35-33-
• InChIKey: HWKKVPLBOQGXSV-OAPYJULQSA-N
• XLogP: 5.69
• TPSA: 163.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.78
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate?

The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate (CID 67705776) is 1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate.

What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate?

The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate is CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)C2=C(C(=O)OC(C)OC(=O)OC3CCCCC3)CCC2)s1.

What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate?

The InChIKey is HWKKVPLBOQGXSV-OAPYJULQSA-N. The full InChI is InChI=1S/C34H37N7O6S/c1-3-29-38-41(20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-36-39-40-37-30)33(48-29)35-31(42)27-14-9-15-28(27)32(43)45-21(2)46-34(44)47-24-10-5-4-6-11-24/h7-8,12-13,16-19,21,24H,3-6,9-11,14-15,20H2,1-2H3,(H,36,37,39,40)/b35-33-.

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate?

1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate has a molecular weight of 671.78 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate is sourced from PubChem (CID 67705776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).