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

C31H35N5O4S3 — CID 137411922

IUPACpropan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=S)NCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C31H35N5O4S3/c1-20(2)40-30(37)35-23-13-11-22(12-14-23)28-32-19-26(42-28)25-16-15-24(17-27(25)43(38,39)36-31(3,4)5)34-29(41)33-18-21-9-7-6-8-10-21/h6-17,19-20,36H,18H2,1-5H3,(H,35,37)(H2,33,34,41)
InChIKeyVZQJACNIMFJCLE-UHFFFAOYSA-N
MW637.85 g/mol
LogP7.00
Rot. Bonds9

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

propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 137411922) has the molecular formula C31H35N5O4S3 and a molecular weight of 637.85 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
PubChem CID137411922
Molecular FormulaC31H35N5O4S3
Molecular Weight637.85 g/mol
Exact Mass637.19
IUPAC Namepropan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=S)NCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C31H35N5O4S3/c1-20(2)40-30(37)35-23-13-11-22(12-14-23)28-32-19-26(42-28)25-16-15-24(17-27(25)43(38,39)36-31(3,4)5)34-29(41)33-18-21-9-7-6-8-10-21/h6-17,19-20,36H,18H2,1-5H3,(H,35,37)(H2,33,34,41)
InChIKeyVZQJACNIMFJCLE-UHFFFAOYSA-N
XLogP7.00
TPSA121.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.85
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 137411922) is propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=S)NCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.
What is the InChIKey of propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The InChIKey is VZQJACNIMFJCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S3/c1-20(2)40-30(37)35-23-13-11-22(12-14-23)28-32-19-26(42-28)25-16-15-24(17-27(25)43(38,39)36-31(3,4)5)34-29(41)33-18-21-9-7-6-8-10-21/h6-17,19-20,36H,18H2,1-5H3,(H,35,37)(H2,33,34,41).
What are the key properties of propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 637.85 g/mol, XLogP of 7.00, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 137411922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).