1-[3-[(2-bromo-4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-methoxy-2-tetradecoxyphenyl)urea

C33H48BrN3O3S — CID 54169710

About 1-[3-[(2-bromo-4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-methoxy-2-tetradecoxyphenyl)urea

1-[3-[(2-bromo-4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-methoxy-2-tetradecoxyphenyl)urea (PubChem CID 54169710) has the molecular formula C33H48BrN3O3S and a molecular weight of 646.74 g/mol. Its IUPAC name is 1-[3-[(2-bromo-4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-methoxy-2-tetradecoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[(2-bromo-4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-methoxy-2-tetradecoxyphenyl)urea
• PubChem CID: 54169710
• Molecular Formula: C33H48BrN3O3S
• Molecular Weight: 646.74 g/mol
• Exact Mass: 645.26
• IUPAC Name: 1-[3-[(2-bromo-4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-methoxy-2-tetradecoxyphenyl)urea
• SMILES: CCCCCCCCCCCCCCOc1c(NC(=O)Nc2cccc(CN3C(C)=CSC3Br)c2)cccc1OC
• InChI: InChI=1S/C33H48BrN3O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-40-31-29(20-17-21-30(31)39-3)36-33(38)35-28-19-16-18-27(23-28)24-37-26(2)25-41-32(37)34/h16-21,23,25,32H,4-15,22,24H2,1-3H3,(H2,35,36,38)
• InChIKey: OUDJHMPJPFDECY-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-bromo-4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-methoxy-2-tetradecoxyphenyl)urea?

The IUPAC name of 1-[3-[(2-bromo-4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-methoxy-2-tetradecoxyphenyl)urea (CID 54169710) is 1-[3-[(2-bromo-4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-methoxy-2-tetradecoxyphenyl)urea.

What is the SMILES notation for 1-[3-[(2-bromo-4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-methoxy-2-tetradecoxyphenyl)urea?

The canonical SMILES for 1-[3-[(2-bromo-4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-methoxy-2-tetradecoxyphenyl)urea is CCCCCCCCCCCCCCOc1c(NC(=O)Nc2cccc(CN3C(C)=CSC3Br)c2)cccc1OC.

What is the InChIKey of 1-[3-[(2-bromo-4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-methoxy-2-tetradecoxyphenyl)urea?

The InChIKey is OUDJHMPJPFDECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48BrN3O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-40-31-29(20-17-21-30(31)39-3)36-33(38)35-28-19-16-18-27(23-28)24-37-26(2)25-41-32(37)34/h16-21,23,25,32H,4-15,22,24H2,1-3H3,(H2,35,36,38).

What are the key properties of 1-[3-[(2-bromo-4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-methoxy-2-tetradecoxyphenyl)urea?

1-[3-[(2-bromo-4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-methoxy-2-tetradecoxyphenyl)urea has a molecular weight of 646.74 g/mol, XLogP of 10.51, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2-bromo-4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-methoxy-2-tetradecoxyphenyl)urea is sourced from PubChem (CID 54169710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).