4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione

C20H17N5OS2 — CID 155546932

IUPAC4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=N/n1c(-c2sc(-c3ccccc3)nc2C)n[nH]c1=S
InChIInChI=1S/C20H17N5OS2/c1-13-17(28-19(22-13)14-8-4-3-5-9-14)18-23-24-20(27)25(18)21-12-15-10-6-7-11-16(15)26-2/h3-12H,1-2H3,(H,24,27)/b21-12+
InChIKeyVJMWIZRFIMKMGE-CIAFOILYSA-N
MW407.52 g/mol
LogP4.93
Rot. Bonds5

About 4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 155546932) has the molecular formula C20H17N5OS2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID155546932
Molecular FormulaC20H17N5OS2
Molecular Weight407.52 g/mol
Exact Mass407.09
IUPAC Name4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=N/n1c(-c2sc(-c3ccccc3)nc2C)n[nH]c1=S
InChIInChI=1S/C20H17N5OS2/c1-13-17(28-19(22-13)14-8-4-3-5-9-14)18-23-24-20(27)25(18)21-12-15-10-6-7-11-16(15)26-2/h3-12H,1-2H3,(H,24,27)/b21-12+
InChIKeyVJMWIZRFIMKMGE-CIAFOILYSA-N
XLogP4.93
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 155546932) is 4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione is COc1ccccc1/C=N/n1c(-c2sc(-c3ccccc3)nc2C)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VJMWIZRFIMKMGE-CIAFOILYSA-N. The full InChI is InChI=1S/C20H17N5OS2/c1-13-17(28-19(22-13)14-8-4-3-5-9-14)18-23-24-20(27)25(18)21-12-15-10-6-7-11-16(15)26-2/h3-12H,1-2H3,(H,24,27)/b21-12+.
What are the key properties of 4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 407.52 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 155546932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).