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

C23H20N2O5S2 — CID 18932243

IUPAC[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate
SMILESCOC(=O)N(COC(=O)c1cccs1)c1ccc(OCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C23H20N2O5S2/c1-15-12-16(29-13-21-24-17-6-3-4-7-19(17)32-21)9-10-18(15)25(23(27)28-2)14-30-22(26)20-8-5-11-31-20/h3-12H,13-14H2,1-2H3
InChIKeyITRRLDQXCCIAIT-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.63
Rot. Bonds7

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

[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate (PubChem CID 18932243) has the molecular formula C23H20N2O5S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate
PubChem CID18932243
Molecular FormulaC23H20N2O5S2
Molecular Weight468.56 g/mol
Exact Mass468.08
IUPAC Name[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate
SMILESCOC(=O)N(COC(=O)c1cccs1)c1ccc(OCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C23H20N2O5S2/c1-15-12-16(29-13-21-24-17-6-3-4-7-19(17)32-21)9-10-18(15)25(23(27)28-2)14-30-22(26)20-8-5-11-31-20/h3-12H,13-14H2,1-2H3
InChIKeyITRRLDQXCCIAIT-UHFFFAOYSA-N
XLogP5.63
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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
2-[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]ethyl acetate
CID 18932310
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
1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate
CID 1243333
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate
CID 18932218
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate (CID 18932243) is [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate is COC(=O)N(COC(=O)c1cccs1)c1ccc(OCc2nc3ccccc3s2)cc1C.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate?
The InChIKey is ITRRLDQXCCIAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S2/c1-15-12-16(29-13-21-24-17-6-3-4-7-19(17)32-21)9-10-18(15)25(23(27)28-2)14-30-22(26)20-8-5-11-31-20/h3-12H,13-14H2,1-2H3.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate?
[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate is sourced from PubChem (CID 18932243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).