propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

C24H26F3N3O4S2 — CID 137411811

IUPACpropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C24H26F3N3O4S2/c1-14(2)34-22(31)29-17-9-6-15(7-10-17)21-28-13-19(35-21)18-11-8-16(24(25,26)27)12-20(18)36(32,33)30-23(3,4)5/h6-14,30H,1-5H3,(H,29,31)
InChIKeyTXMDGHOUMOFNDH-UHFFFAOYSA-N
MW541.62 g/mol
LogP6.53
Rot. Bonds6

About propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 137411811) has the molecular formula C24H26F3N3O4S2 and a molecular weight of 541.62 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
PubChem CID137411811
Molecular FormulaC24H26F3N3O4S2
Molecular Weight541.62 g/mol
Exact Mass541.13
IUPAC Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C24H26F3N3O4S2/c1-14(2)34-22(31)29-17-9-6-15(7-10-17)21-28-13-19(35-21)18-11-8-16(24(25,26)27)12-20(18)36(32,33)30-23(3,4)5/h6-14,30H,1-5H3,(H,29,31)
InChIKeyTXMDGHOUMOFNDH-UHFFFAOYSA-N
XLogP6.53
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 137411811) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.
What is the InChIKey of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The InChIKey is TXMDGHOUMOFNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4S2/c1-14(2)34-22(31)29-17-9-6-15(7-10-17)21-28-13-19(35-21)18-11-8-16(24(25,26)27)12-20(18)36(32,33)30-23(3,4)5/h6-14,30H,1-5H3,(H,29,31).
What are the key properties of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 541.62 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 137411811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).