N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide

C27H27N5O4S3 — CID 137412023

About N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide

N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide (PubChem CID 137412023) has the molecular formula C27H27N5O4S3 and a molecular weight of 581.75 g/mol. Its IUPAC name is N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
• PubChem CID: 137412023
• Molecular Formula: C27H27N5O4S3
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.12
• IUPAC Name: N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)Nc2ccc(O)cc2)c1
• InChI: InChI=1S/C27H27N5O4S3/c1-16(2)29-27(37)31-19-6-4-18(5-7-19)26-28-15-24(38-26)23-13-10-21(30-17(3)33)14-25(23)39(35,36)32-20-8-11-22(34)12-9-20/h4-16,32,34H,1-3H3,(H,30,33)(H2,29,31,37)
• InChIKey: SDIYVSMFIXXDLK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 132.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?

The IUPAC name of N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide (CID 137412023) is N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)Nc2ccc(O)cc2)c1.

What is the InChIKey of N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?

The InChIKey is SDIYVSMFIXXDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S3/c1-16(2)29-27(37)31-19-6-4-18(5-7-19)26-28-15-24(38-26)23-13-10-21(30-17(3)33)14-25(23)39(35,36)32-20-8-11-22(34)12-9-20/h4-16,32,34H,1-3H3,(H,30,33)(H2,29,31,37).

What are the key properties of N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?

N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide has a molecular weight of 581.75 g/mol, XLogP of 5.64, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 137412023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).