[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate

C26H22N2O6S — CID 55865780

IUPAC[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)c3ccc4c(c3)S(=O)(=O)N(C3CC3)C4=O)cc2)cc1
InChIInChI=1S/C26H22N2O6S/c1-16-3-5-17(6-4-16)24(29)27(2)19-10-12-21(13-11-19)34-26(31)18-7-14-22-23(15-18)35(32,33)28(25(22)30)20-8-9-20/h3-7,10-15,20H,8-9H2,1-2H3
InChIKeyZKRZPLYOSOKLHF-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.80
Rot. Bonds5

About [4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate

[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate (PubChem CID 55865780) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is [4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
PubChem CID55865780
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)c3ccc4c(c3)S(=O)(=O)N(C3CC3)C4=O)cc2)cc1
InChIInChI=1S/C26H22N2O6S/c1-16-3-5-17(6-4-16)24(29)27(2)19-10-12-21(13-11-19)34-26(31)18-7-14-22-23(15-18)35(32,33)28(25(22)30)20-8-9-20/h3-7,10-15,20H,8-9H2,1-2H3
InChIKeyZKRZPLYOSOKLHF-UHFFFAOYSA-N
XLogP3.80
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate
CID 33186533
[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclopentanecarboxylate
CID 33186300
[4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate
CID 60594547
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate
CID 33186021
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(cyclopropylsulfamoyl)benzoate
CID 55383614
N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60524885
2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55824891
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 55383566
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-cyclopentylpropanoate
CID 60594598
[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate
CID 60594523
2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55822289
ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 55823990

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate (CID 55865780) is [4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate.
What is the SMILES notation for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The canonical SMILES for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate is Cc1ccc(C(=O)N(C)c2ccc(OC(=O)c3ccc4c(c3)S(=O)(=O)N(C3CC3)C4=O)cc2)cc1.
What is the InChIKey of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The InChIKey is ZKRZPLYOSOKLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-16-3-5-17(6-4-16)24(29)27(2)19-10-12-21(13-11-19)34-26(31)18-7-14-22-23(15-18)35(32,33)28(25(22)30)20-8-9-20/h3-7,10-15,20H,8-9H2,1-2H3.
What are the key properties of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate is sourced from PubChem (CID 55865780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).