[4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate

C27H26N2O4S3 — CID 139660213

IUPAC[4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
SMILESCSc1ccc(-c2nc(NS(=O)(=O)c3ccc(OC(=O)C(C)(C)C)cc3)sc2-c2ccccc2)cc1
InChIInChI=1S/C27H26N2O4S3/c1-27(2,3)25(30)33-20-12-16-22(17-13-20)36(31,32)29-26-28-23(18-10-14-21(34-4)15-11-18)24(35-26)19-8-6-5-7-9-19/h5-17H,1-4H3,(H,28,29)
InChIKeyNTVKBHRKOQRJIK-UHFFFAOYSA-N
MW538.72 g/mol
LogP6.95
Rot. Bonds7

About [4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate

[4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 139660213) has the molecular formula C27H26N2O4S3 and a molecular weight of 538.72 g/mol. Its IUPAC name is [4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
PubChem CID139660213
Molecular FormulaC27H26N2O4S3
Molecular Weight538.72 g/mol
Exact Mass538.11
IUPAC Name[4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
SMILESCSc1ccc(-c2nc(NS(=O)(=O)c3ccc(OC(=O)C(C)(C)C)cc3)sc2-c2ccccc2)cc1
InChIInChI=1S/C27H26N2O4S3/c1-27(2,3)25(30)33-20-12-16-22(17-13-20)36(31,32)29-26-28-23(18-10-14-21(34-4)15-11-18)24(35-26)19-8-6-5-7-9-19/h5-17H,1-4H3,(H,28,29)
InChIKeyNTVKBHRKOQRJIK-UHFFFAOYSA-N
XLogP6.95
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate (CID 139660213) is [4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate is CSc1ccc(-c2nc(NS(=O)(=O)c3ccc(OC(=O)C(C)(C)C)cc3)sc2-c2ccccc2)cc1.
What is the InChIKey of [4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is NTVKBHRKOQRJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S3/c1-27(2,3)25(30)33-20-12-16-22(17-13-20)36(31,32)29-26-28-23(18-10-14-21(34-4)15-11-18)24(35-26)19-8-6-5-7-9-19/h5-17H,1-4H3,(H,28,29).
What are the key properties of [4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate?
[4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 538.72 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139660213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).