2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

C21H22N2O4S2 — CID 52791222

IUPAC2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2sc(-c3ccc(C)cc3C)nc2C)c1
InChIInChI=1S/C21H22N2O4S2/c1-5-29(26,27)15-7-9-18(24)17(11-15)23-20(25)19-14(4)22-21(28-19)16-8-6-12(2)10-13(16)3/h6-11,24H,5H2,1-4H3,(H,23,25)
InChIKeyBIXHAKWGLOCLBR-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.49
Rot. Bonds5

About 2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 52791222) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID52791222
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2sc(-c3ccc(C)cc3C)nc2C)c1
InChIInChI=1S/C21H22N2O4S2/c1-5-29(26,27)15-7-9-18(24)17(11-15)23-20(25)19-14(4)22-21(28-19)16-8-6-12(2)10-13(16)3/h6-11,24H,5H2,1-4H3,(H,23,25)
InChIKeyBIXHAKWGLOCLBR-UHFFFAOYSA-N
XLogP4.49
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 52791222) is 2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2sc(-c3ccc(C)cc3C)nc2C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is BIXHAKWGLOCLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-5-29(26,27)15-7-9-18(24)17(11-15)23-20(25)19-14(4)22-21(28-19)16-8-6-12(2)10-13(16)3/h6-11,24H,5H2,1-4H3,(H,23,25).
What are the key properties of 2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 52791222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).