[4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

C18H13N5O2S — CID 27674834

IUPAC[4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)sc1C(=O)Oc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H13N5O2S/c1-12-16(26-17(20-12)13-5-3-2-4-6-13)18(24)25-15-9-7-14(8-10-15)23-11-19-21-22-23/h2-11H,1H3
InChIKeyIXGUHESIKCHDNQ-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.31
Rot. Bonds4

About [4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

[4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 27674834) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID27674834
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name[4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)sc1C(=O)Oc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H13N5O2S/c1-12-16(26-17(20-12)13-5-3-2-4-6-13)18(24)25-15-9-7-14(8-10-15)23-11-19-21-22-23/h2-11H,1H3
InChIKeyIXGUHESIKCHDNQ-UHFFFAOYSA-N
XLogP3.31
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (CID 27674834) is [4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2)sc1C(=O)Oc1ccc(-n2cnnn2)cc1.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is IXGUHESIKCHDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c1-12-16(26-17(20-12)13-5-3-2-4-6-13)18(24)25-15-9-7-14(8-10-15)23-11-19-21-22-23/h2-11H,1H3.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
[4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 363.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 27674834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).