ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate

C18H14N2O5S — CID 40959608

IUPACethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C18H14N2O5S/c1-2-23-17(22)11-3-5-12-15(8-11)26-18(19-12)20-16(21)10-4-6-13-14(7-10)25-9-24-13/h3-8H,2,9H2,1H3,(H,19,20,21)
InChIKeyMVQXWZRKSRBLCY-UHFFFAOYSA-N
MW370.39 g/mol
LogP3.45
Rot. Bonds4

About ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate

ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 40959608) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID40959608
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Nameethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C18H14N2O5S/c1-2-23-17(22)11-3-5-12-15(8-11)26-18(19-12)20-16(21)10-4-6-13-14(7-10)25-9-24-13/h3-8H,2,9H2,1H3,(H,19,20,21)
InChIKeyMVQXWZRKSRBLCY-UHFFFAOYSA-N
XLogP3.45
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 5074714
ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739184
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739212
ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 41147982
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108808945
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate (CID 40959608) is ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is MVQXWZRKSRBLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-2-23-17(22)11-3-5-12-15(8-11)26-18(19-12)20-16(21)10-4-6-13-14(7-10)25-9-24-13/h3-8H,2,9H2,1H3,(H,19,20,21).
What are the key properties of ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 370.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40959608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).