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

C26H33N5O4S3 — CID 137411908

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

ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate (PubChem CID 137411908) has the molecular formula C26H33N5O4S3 and a molecular weight of 575.78 g/mol. Its IUPAC name is ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate
• PubChem CID: 137411908
• Molecular Formula: C26H33N5O4S3
• Molecular Weight: 575.78 g/mol
• Exact Mass: 575.17
• IUPAC Name: ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate
• SMILES: CCOC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C26H33N5O4S3/c1-7-35-25(32)30-19-12-13-20(22(14-19)38(33,34)31-26(4,5)6)21-15-27-23(37-21)17-8-10-18(11-9-17)29-24(36)28-16(2)3/h8-16,31H,7H2,1-6H3,(H,30,32)(H2,28,29,36)
• InChIKey: IEPODEWTHYSFPT-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 121.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?

The IUPAC name of ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate (CID 137411908) is ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate.

What is the SMILES notation for ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?

The canonical SMILES for ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate is CCOC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?

The InChIKey is IEPODEWTHYSFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S3/c1-7-35-25(32)30-19-12-13-20(22(14-19)38(33,34)31-26(4,5)6)21-15-27-23(37-21)17-8-10-18(11-9-17)29-24(36)28-16(2)3/h8-16,31H,7H2,1-6H3,(H,30,32)(H2,28,29,36).

What are the key properties of ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate?

ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate has a molecular weight of 575.78 g/mol, XLogP of 5.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 137411908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).