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

C24H19ClN2O4S — CID 18932295

IUPACmethyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate
SMILESCOC(=O)N(C(=O)c1ccc(Cl)cc1)c1ccc(OCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C24H19ClN2O4S/c1-15-13-18(31-14-22-26-19-5-3-4-6-21(19)32-22)11-12-20(15)27(24(29)30-2)23(28)16-7-9-17(25)10-8-16/h3-13H,14H2,1-2H3
InChIKeyLQAYJVLYGTYWJS-UHFFFAOYSA-N
MW466.95 g/mol
LogP6.25
Rot. Bonds5

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

methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate (PubChem CID 18932295) has the molecular formula C24H19ClN2O4S and a molecular weight of 466.95 g/mol. Its IUPAC name is methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate.

Molecular Properties

Compound Namemethyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate
PubChem CID18932295
Molecular FormulaC24H19ClN2O4S
Molecular Weight466.95 g/mol
Exact Mass466.08
IUPAC Namemethyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate
SMILESCOC(=O)N(C(=O)c1ccc(Cl)cc1)c1ccc(OCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C24H19ClN2O4S/c1-15-13-18(31-14-22-26-19-5-3-4-6-21(19)32-22)11-12-20(15)27(24(29)30-2)23(28)16-7-9-17(25)10-8-16/h3-13H,14H2,1-2H3
InChIKeyLQAYJVLYGTYWJS-UHFFFAOYSA-N
XLogP6.25
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.95
LogP ≤ 56.25
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-methylbenzoyl)carbamate
CID 18932325
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
1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea
CID 980457

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate?
The IUPAC name of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate (CID 18932295) is methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate.
What is the SMILES notation for methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate?
The canonical SMILES for methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate is COC(=O)N(C(=O)c1ccc(Cl)cc1)c1ccc(OCc2nc3ccccc3s2)cc1C.
What is the InChIKey of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate?
The InChIKey is LQAYJVLYGTYWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O4S/c1-15-13-18(31-14-22-26-19-5-3-4-6-21(19)32-22)11-12-20(15)27(24(29)30-2)23(28)16-7-9-17(25)10-8-16/h3-13H,14H2,1-2H3.
What are the key properties of methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate?
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate has a molecular weight of 466.95 g/mol, XLogP of 6.25, 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-chlorobenzoyl)carbamate is sourced from PubChem (CID 18932295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).