2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole

C23H20N5OS2+ — CID 59937314

IUPAC2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole
SMILESCOc1ccc(-n2nc(-c3cccs3)n[n+]2-c2nc(-c3ccccc3)c(C)s2)cc1C
InChIInChI=1S/C23H20N5OS2/c1-15-14-18(11-12-19(15)29-3)27-25-22(20-10-7-13-30-20)26-28(27)23-24-21(16(2)31-23)17-8-5-4-6-9-17/h4-14H,1-3H3/q+1
InChIKeyQHLBABSTFPBCKN-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.02
Rot. Bonds5

About 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole

2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole (PubChem CID 59937314) has the molecular formula C23H20N5OS2+ and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole
PubChem CID59937314
Molecular FormulaC23H20N5OS2+
Molecular Weight446.58 g/mol
Exact Mass446.11
IUPAC Name2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole
SMILESCOc1ccc(-n2nc(-c3cccs3)n[n+]2-c2nc(-c3ccccc3)c(C)s2)cc1C
InChIInChI=1S/C23H20N5OS2/c1-15-14-18(11-12-19(15)29-3)27-25-22(20-10-7-13-30-20)26-28(27)23-24-21(16(2)31-23)17-8-5-4-6-9-17/h4-14H,1-3H3/q+1
InChIKeyQHLBABSTFPBCKN-UHFFFAOYSA-N
XLogP5.02
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole 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 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole (CID 59937314) is 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole is COc1ccc(-n2nc(-c3cccs3)n[n+]2-c2nc(-c3ccccc3)c(C)s2)cc1C.
What is the InChIKey of 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole?
The InChIKey is QHLBABSTFPBCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N5OS2/c1-15-14-18(11-12-19(15)29-3)27-25-22(20-10-7-13-30-20)26-28(27)23-24-21(16(2)31-23)17-8-5-4-6-9-17/h4-14H,1-3H3/q+1.
What are the key properties of 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole?
2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole has a molecular weight of 446.58 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole is sourced from PubChem (CID 59937314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).