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

C25H22N2O4S — CID 18932325

IUPACmethyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-methylbenzoyl)carbamate
SMILESCOC(=O)N(C(=O)c1ccc(C)cc1)c1ccc(OCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C25H22N2O4S/c1-16-8-10-18(11-9-16)24(28)27(25(29)30-3)21-13-12-19(14-17(21)2)31-15-23-26-20-6-4-5-7-22(20)32-23/h4-14H,15H2,1-3H3
InChIKeyXQKJWTCUAOPVMV-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.91
Rot. Bonds5

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

methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-methylbenzoyl)carbamate (PubChem CID 18932325) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-methylbenzoyl)carbamate.

Molecular Properties

Compound Namemethyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-methylbenzoyl)carbamate
PubChem CID18932325
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Namemethyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-methylbenzoyl)carbamate
SMILESCOC(=O)N(C(=O)c1ccc(C)cc1)c1ccc(OCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C25H22N2O4S/c1-16-8-10-18(11-9-16)24(28)27(25(29)30-3)21-13-12-19(14-17(21)2)31-15-23-26-20-6-4-5-7-22(20)32-23/h4-14H,15H2,1-3H3
InChIKeyXQKJWTCUAOPVMV-UHFFFAOYSA-N
XLogP5.91
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate
CID 18932295
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate
CID 18932322
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-pentanoylcarbamate
CID 18932253
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate
CID 18932218
[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate
CID 18932446
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-prop-2-enylcarbamate
CID 18932380
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxybenzoyl]-N-(2-methylphenyl)carbamate
CID 67656109
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate
CID 18932097
2-[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]ethyl acetate
CID 18932310
ethyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]propanoate
CID 18932127
[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate
CID 18932243
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-methylbenzoyl)carbamate?
The IUPAC name of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-methylbenzoyl)carbamate (CID 18932325) is methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-methylbenzoyl)carbamate.
What is the SMILES notation for methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-methylbenzoyl)carbamate?
The canonical SMILES for methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-methylbenzoyl)carbamate is COC(=O)N(C(=O)c1ccc(C)cc1)c1ccc(OCc2nc3ccccc3s2)cc1C.
What is the InChIKey of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-methylbenzoyl)carbamate?
The InChIKey is XQKJWTCUAOPVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-16-8-10-18(11-9-16)24(28)27(25(29)30-3)21-13-12-19(14-17(21)2)31-15-23-26-20-6-4-5-7-22(20)32-23/h4-14H,15H2,1-3H3.
What are the key properties of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-methylbenzoyl)carbamate?
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-methylbenzoyl)carbamate has a molecular weight of 446.53 g/mol, XLogP of 5.91, 5 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-(4-methylbenzoyl)carbamate is sourced from PubChem (CID 18932325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).