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

C24H28N4O5S2 — CID 137411818

IUPACethyl N-[4-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(C)=O)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C24H28N4O5S2/c1-6-33-23(30)27-17-9-7-16(8-10-17)22-25-14-20(34-22)19-12-11-18(26-15(2)29)13-21(19)35(31,32)28-24(3,4)5/h7-14,28H,6H2,1-5H3,(H,26,29)(H,27,30)
InChIKeyWKBRRZYIJPVZGW-UHFFFAOYSA-N
MW516.65 g/mol
LogP5.08
Rot. Bonds7

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

ethyl N-[4-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 137411818) has the molecular formula C24H28N4O5S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is ethyl N-[4-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
PubChem CID137411818
Molecular FormulaC24H28N4O5S2
Molecular Weight516.65 g/mol
Exact Mass516.15
IUPAC Nameethyl N-[4-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(C)=O)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C24H28N4O5S2/c1-6-33-23(30)27-17-9-7-16(8-10-17)22-25-14-20(34-22)19-12-11-18(26-15(2)29)13-21(19)35(31,32)28-24(3,4)5/h7-14,28H,6H2,1-5H3,(H,26,29)(H,27,30)
InChIKeyWKBRRZYIJPVZGW-UHFFFAOYSA-N
XLogP5.08
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 137411818) is ethyl N-[4-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is CCOC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(C)=O)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.
What is the InChIKey of ethyl N-[4-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The InChIKey is WKBRRZYIJPVZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S2/c1-6-33-23(30)27-17-9-7-16(8-10-17)22-25-14-20(34-22)19-12-11-18(26-15(2)29)13-21(19)35(31,32)28-24(3,4)5/h7-14,28H,6H2,1-5H3,(H,26,29)(H,27,30).
What are the key properties of ethyl N-[4-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
ethyl N-[4-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 516.65 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 137411818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).