8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate

C32H22Cl2N4O6S4 — CID 158733709

IUPAC8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1sc(Oc2ccc(Cl)nc2)c2c1CCc1cnsc1-2.O=C(O)c1sc(Oc2ccc(Cl)nc2)c2c1CCc1cnsc1-2
InChIInChI=1S/C17H13ClN2O3S2.C15H9ClN2O3S2/c1-2-22-16(21)15-11-5-3-9-7-20-25-14(9)13(11)17(24-15)23-10-4-6-12(18)19-8-10;16-10-4-2-8(6-17-10)21-15-11-9(13(22-15)14(19)20)3-1-7-5-18-23-12(7)11/h4,6-8H,2-3,5H2,1H3;2,4-6H,1,3H2,(H,19,20)
InChIKeyILKIOFNAWCVDQV-UHFFFAOYSA-N
MW757.72 g/mol
LogP9.50
Rot. Bonds7

About 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate

8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate (PubChem CID 158733709) has the molecular formula C32H22Cl2N4O6S4 and a molecular weight of 757.72 g/mol. Its IUPAC name is 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate.

Molecular Properties

Compound Name8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate
PubChem CID158733709
Molecular FormulaC32H22Cl2N4O6S4
Molecular Weight757.72 g/mol
Exact Mass755.98
IUPAC Name8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1sc(Oc2ccc(Cl)nc2)c2c1CCc1cnsc1-2.O=C(O)c1sc(Oc2ccc(Cl)nc2)c2c1CCc1cnsc1-2
InChIInChI=1S/C17H13ClN2O3S2.C15H9ClN2O3S2/c1-2-22-16(21)15-11-5-3-9-7-20-25-14(9)13(11)17(24-15)23-10-4-6-12(18)19-8-10;16-10-4-2-8(6-17-10)21-15-11-9(13(22-15)14(19)20)3-1-7-5-18-23-12(7)11/h4,6-8H,2-3,5H2,1H3;2,4-6H,1,3H2,(H,19,20)
InChIKeyILKIOFNAWCVDQV-UHFFFAOYSA-N
XLogP9.50
TPSA133.62 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.72
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate?
The IUPAC name of 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate (CID 158733709) is 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate.
What is the SMILES notation for 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate?
The canonical SMILES for 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate is CCOC(=O)c1sc(Oc2ccc(Cl)nc2)c2c1CCc1cnsc1-2.O=C(O)c1sc(Oc2ccc(Cl)nc2)c2c1CCc1cnsc1-2.
What is the InChIKey of 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate?
The InChIKey is ILKIOFNAWCVDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S2.C15H9ClN2O3S2/c1-2-22-16(21)15-11-5-3-9-7-20-25-14(9)13(11)17(24-15)23-10-4-6-12(18)19-8-10;16-10-4-2-8(6-17-10)21-15-11-9(13(22-15)14(19)20)3-1-7-5-18-23-12(7)11/h4,6-8H,2-3,5H2,1H3;2,4-6H,1,3H2,(H,19,20).
What are the key properties of 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate?
8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate has a molecular weight of 757.72 g/mol, XLogP of 9.50, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate is sourced from PubChem (CID 158733709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).