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

C25H22N2O5S — CID 67656109

IUPACmethyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate
SMILESCOC(=O)N(C(=O)c1ccc(OCc2nc3ccccc3s2)c(OC)c1)c1ccccc1C
InChIInChI=1S/C25H22N2O5S/c1-16-8-4-6-10-19(16)27(25(29)31-3)24(28)17-12-13-20(21(14-17)30-2)32-15-23-26-18-9-5-7-11-22(18)33-23/h4-14H,15H2,1-3H3
InChIKeyDBLKPKNFHNNEIM-UHFFFAOYSA-N
MW462.53 g/mol
LogP5.61
Rot. Bonds6

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

methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate (PubChem CID 67656109) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate.

Molecular Properties

Compound Namemethyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate
PubChem CID67656109
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Namemethyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate
SMILESCOC(=O)N(C(=O)c1ccc(OCc2nc3ccccc3s2)c(OC)c1)c1ccccc1C
InChIInChI=1S/C25H22N2O5S/c1-16-8-4-6-10-19(16)27(25(29)31-3)24(28)17-12-13-20(21(14-17)30-2)32-15-23-26-18-9-5-7-11-22(18)33-23/h4-14H,15H2,1-3H3
InChIKeyDBLKPKNFHNNEIM-UHFFFAOYSA-N
XLogP5.61
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate?
The IUPAC name of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate (CID 67656109) is methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate.
What is the SMILES notation for methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate?
The canonical SMILES for methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate is COC(=O)N(C(=O)c1ccc(OCc2nc3ccccc3s2)c(OC)c1)c1ccccc1C.
What is the InChIKey of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate?
The InChIKey is DBLKPKNFHNNEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-16-8-4-6-10-19(16)27(25(29)31-3)24(28)17-12-13-20(21(14-17)30-2)32-15-23-26-18-9-5-7-11-22(18)33-23/h4-14H,15H2,1-3H3.
What are the key properties of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate?
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate has a molecular weight of 462.53 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate is sourced from PubChem (CID 67656109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).