2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid

C22H15N5O2S3 — CID 18709424

IUPAC2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccccc2)sc1-c1nnc(Sc2ncc(C(=O)O)s2)n1-c1ccccc1
InChIInChI=1S/C22H15N5O2S3/c1-13-17(31-19(24-13)14-8-4-2-5-9-14)18-25-26-21(27(18)15-10-6-3-7-11-15)32-22-23-12-16(30-22)20(28)29/h2-12H,1H3,(H,28,29)
InChIKeySZWUYDKPHFTODE-UHFFFAOYSA-N
MW477.60 g/mol
LogP5.67
Rot. Bonds6

About 2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid

2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 18709424) has the molecular formula C22H15N5O2S3 and a molecular weight of 477.60 g/mol. Its IUPAC name is 2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID18709424
Molecular FormulaC22H15N5O2S3
Molecular Weight477.60 g/mol
Exact Mass477.04
IUPAC Name2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccccc2)sc1-c1nnc(Sc2ncc(C(=O)O)s2)n1-c1ccccc1
InChIInChI=1S/C22H15N5O2S3/c1-13-17(31-19(24-13)14-8-4-2-5-9-14)18-25-26-21(27(18)15-10-6-3-7-11-15)32-22-23-12-16(30-22)20(28)29/h2-12H,1H3,(H,28,29)
InChIKeySZWUYDKPHFTODE-UHFFFAOYSA-N
XLogP5.67
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 18709424) is 2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccccc2)sc1-c1nnc(Sc2ncc(C(=O)O)s2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is SZWUYDKPHFTODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O2S3/c1-13-17(31-19(24-13)14-8-4-2-5-9-14)18-25-26-21(27(18)15-10-6-3-7-11-15)32-22-23-12-16(30-22)20(28)29/h2-12H,1H3,(H,28,29).
What are the key properties of 2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 477.60 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18709424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).