[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate

C20H20N2O5S — CID 18932446

IUPAC[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate
SMILESCOC(=O)N(COC(C)=O)c1ccc(OCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C20H20N2O5S/c1-13-10-15(26-11-19-21-16-6-4-5-7-18(16)28-19)8-9-17(13)22(20(24)25-3)12-27-14(2)23/h4-10H,11-12H2,1-3H3
InChIKeyOKBBEVGGSKDFGY-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.28
Rot. Bonds6

About [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate

[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate (PubChem CID 18932446) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate
PubChem CID18932446
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate
SMILESCOC(=O)N(COC(C)=O)c1ccc(OCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C20H20N2O5S/c1-13-10-15(26-11-19-21-16-6-4-5-7-18(16)28-19)8-9-17(13)22(20(24)25-3)12-27-14(2)23/h4-10H,11-12H2,1-3H3
InChIKeyOKBBEVGGSKDFGY-UHFFFAOYSA-N
XLogP4.28
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]ethyl acetate
CID 18932310
[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate
CID 18932243
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-prop-2-enylcarbamate
CID 18932380
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate
CID 18932097
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-butanoylcarbamate
CID 18932322
ethyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]propanoate
CID 18932127
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-(4-chlorobenzoyl)carbamate
CID 18932295
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-pentanoylcarbamate
CID 18932253
[4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate
CID 18932273
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate
CID 18932218
N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-ethylphenyl]acetamide
CID 18932135

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate (CID 18932446) is [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate is COC(=O)N(COC(C)=O)c1ccc(OCc2nc3ccccc3s2)cc1C.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate?
The InChIKey is OKBBEVGGSKDFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-13-10-15(26-11-19-21-16-6-4-5-7-18(16)28-19)8-9-17(13)22(20(24)25-3)12-27-14(2)23/h4-10H,11-12H2,1-3H3.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate?
[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate has a molecular weight of 400.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate is sourced from PubChem (CID 18932446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).