methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate

C25H24N2O4S — CID 18932097

About methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate

methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate (PubChem CID 18932097) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate.

Molecular Properties

• Compound Name: methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate
• PubChem CID: 18932097
• Molecular Formula: C25H24N2O4S
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.15
• IUPAC Name: methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate
• SMILES: COC(=O)N(CCOc1ccccc1)c1ccc(OCc2nc3ccccc3s2)cc1C
• InChI: InChI=1S/C25H24N2O4S/c1-18-16-20(31-17-24-26-21-10-6-7-11-23(21)32-24)12-13-22(18)27(25(28)29-2)14-15-30-19-8-4-3-5-9-19/h3-13,16H,14-15,17H2,1-2H3
• InChIKey: FCVDBBLMGKWEER-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate?

The IUPAC name of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate (CID 18932097) is methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate.

What is the SMILES notation for methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate?

The canonical SMILES for methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate is COC(=O)N(CCOc1ccccc1)c1ccc(OCc2nc3ccccc3s2)cc1C.

What is the InChIKey of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate?

The InChIKey is FCVDBBLMGKWEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-18-16-20(31-17-24-26-21-10-6-7-11-23(21)32-24)12-13-22(18)27(25(28)29-2)14-15-30-19-8-4-3-5-9-19/h3-13,16H,14-15,17H2,1-2H3.

What are the key properties of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate?

methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate has a molecular weight of 448.54 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate is sourced from PubChem (CID 18932097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).