methyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate

C18H16N2O5S2 — CID 5065598

IUPACmethyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccs2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H16N2O5S2/c1-3-25-15(21)10-20-12-7-6-11(17(23)24-2)9-14(12)27-18(20)19-16(22)13-5-4-8-26-13/h4-9H,3,10H2,1-2H3/b19-18-
InChIKeyMKIUSODDVDODKZ-HNENSFHCSA-N
MW404.47 g/mol
LogP2.86
Rot. Bonds5

About methyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate

methyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate (PubChem CID 5065598) has the molecular formula C18H16N2O5S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is methyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
PubChem CID5065598
Molecular FormulaC18H16N2O5S2
Molecular Weight404.47 g/mol
Exact Mass404.05
IUPAC Namemethyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccs2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H16N2O5S2/c1-3-25-15(21)10-20-12-7-6-11(17(23)24-2)9-14(12)27-18(20)19-16(22)13-5-4-8-26-13/h4-9H,3,10H2,1-2H3/b19-18-
InChIKeyMKIUSODDVDODKZ-HNENSFHCSA-N
XLogP2.86
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate (CID 5065598) is methyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)c2cccs2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is MKIUSODDVDODKZ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H16N2O5S2/c1-3-25-15(21)10-20-12-7-6-11(17(23)24-2)9-14(12)27-18(20)19-16(22)13-5-4-8-26-13/h4-9H,3,10H2,1-2H3/b19-18-.
What are the key properties of methyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5065598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).