1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea

C33H50ClN5O3S2 — CID 59042808

About 1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea

1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea (PubChem CID 59042808) has the molecular formula C33H50ClN5O3S2 and a molecular weight of 664.38 g/mol. Its IUPAC name is 1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea
• PubChem CID: 59042808
• Molecular Formula: C33H50ClN5O3S2
• Molecular Weight: 664.38 g/mol
• Exact Mass: 663.30
• IUPAC Name: 1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea
• SMILES: CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)NN=c2sc3ccccc3n2CC)c1
• InChI: InChI=1S/C33H50ClN5O3S2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-25-38(3)44(41,42)27-23-24-28(34)29(26-27)35-32(40)36-37-33-39(5-2)30-21-18-19-22-31(30)43-33/h18-19,21-24,26H,4-17,20,25H2,1-3H3,(H2,35,36,40)
• InChIKey: GAIIBIJYYPDWFL-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 95.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.38
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea?

The IUPAC name of 1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea (CID 59042808) is 1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea.

What is the SMILES notation for 1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea?

The canonical SMILES for 1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea is CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)NN=c2sc3ccccc3n2CC)c1.

What is the InChIKey of 1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea?

The InChIKey is GAIIBIJYYPDWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50ClN5O3S2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-25-38(3)44(41,42)27-23-24-28(34)29(26-27)35-32(40)36-37-33-39(5-2)30-21-18-19-22-31(30)43-33/h18-19,21-24,26H,4-17,20,25H2,1-3H3,(H2,35,36,40).

What are the key properties of 1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea?

1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea has a molecular weight of 664.38 g/mol, XLogP of 9.12, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea is sourced from PubChem (CID 59042808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).