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

C30H29N7O3S — CID 54057660

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

butyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]benzoate (PubChem CID 54057660) has the molecular formula C30H29N7O3S and a molecular weight of 567.68 g/mol. Its IUPAC name is butyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]benzoate.

Molecular Properties

• Compound Name: butyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]benzoate
• PubChem CID: 54057660
• Molecular Formula: C30H29N7O3S
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.21
• IUPAC Name: butyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]benzoate
• SMILES: CCCCOC(=O)c1ccccc1C(=O)/N=c1\sc(CC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C30H29N7O3S/c1-3-5-18-40-29(39)25-13-9-8-12-24(25)28(38)31-30-37(34-26(4-2)41-30)19-20-14-16-21(17-15-20)22-10-6-7-11-23(22)27-32-35-36-33-27/h6-17H,3-5,18-19H2,1-2H3,(H,32,33,35,36)/b31-30-
• InChIKey: LXKATXRYERSHLP-KTMFPKCZSA-N
• XLogP: 5.10
• TPSA: 128.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of butyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]benzoate (CID 54057660) is butyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]benzoate.

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

The canonical SMILES for butyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]benzoate is CCCCOC(=O)c1ccccc1C(=O)/N=c1\sc(CC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is LXKATXRYERSHLP-KTMFPKCZSA-N. The full InChI is InChI=1S/C30H29N7O3S/c1-3-5-18-40-29(39)25-13-9-8-12-24(25)28(38)31-30-37(34-26(4-2)41-30)19-20-14-16-21(17-15-20)22-10-6-7-11-23(22)27-32-35-36-33-27/h6-17H,3-5,18-19H2,1-2H3,(H,32,33,35,36)/b31-30-.

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

butyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]benzoate has a molecular weight of 567.68 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]benzoate is sourced from PubChem (CID 54057660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).