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

C26H23N5O8S2 — CID 142516803

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

(4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate (PubChem CID 142516803) has the molecular formula C26H23N5O8S2 and a molecular weight of 597.63 g/mol. Its IUPAC name is (4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate
• PubChem CID: 142516803
• Molecular Formula: C26H23N5O8S2
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.10
• IUPAC Name: (4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate
• SMILES: CC(C)(C)NS(=O)(=O)c1cc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1-c1cnc(-c2ccc([N+](=O)[O-])cc2)s1
• InChI: InChI=1S/C26H23N5O8S2/c1-26(2,3)29-41(37,38)23-14-17(28-25(32)39-20-11-9-19(10-12-20)31(35)36)6-13-21(23)22-15-27-24(40-22)16-4-7-18(8-5-16)30(33)34/h4-15,29H,1-3H3,(H,28,32)
• InChIKey: IWSCRQRTIVDZPS-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 183.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.63
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate (CID 142516803) is (4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate.

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

The canonical SMILES for (4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate is CC(C)(C)NS(=O)(=O)c1cc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1-c1cnc(-c2ccc([N+](=O)[O-])cc2)s1.

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

The InChIKey is IWSCRQRTIVDZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O8S2/c1-26(2,3)29-41(37,38)23-14-17(28-25(32)39-20-11-9-19(10-12-20)31(35)36)6-13-21(23)22-15-27-24(40-22)16-4-7-18(8-5-16)30(33)34/h4-15,29H,1-3H3,(H,28,32).

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

(4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate has a molecular weight of 597.63 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 142516803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).