5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid

C16H11N3O4S2 — CID 126511928

IUPAC5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid
SMILESNC(=O)c1sc(Oc2ccc(C(=O)O)nc2)c2c1CCc1cnsc1-2
InChIInChI=1S/C16H11N3O4S2/c17-14(20)13-9-3-1-7-5-19-25-12(7)11(9)16(24-13)23-8-2-4-10(15(21)22)18-6-8/h2,4-6H,1,3H2,(H2,17,20)(H,21,22)
InChIKeyMNDZDWMFPGOHHY-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.95
Rot. Bonds4

About 5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid

5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid (PubChem CID 126511928) has the molecular formula C16H11N3O4S2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid
PubChem CID126511928
Molecular FormulaC16H11N3O4S2
Molecular Weight373.42 g/mol
Exact Mass373.02
IUPAC Name5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid
SMILESNC(=O)c1sc(Oc2ccc(C(=O)O)nc2)c2c1CCc1cnsc1-2
InChIInChI=1S/C16H11N3O4S2/c17-14(20)13-9-3-1-7-5-19-25-12(7)11(9)16(24-13)23-8-2-4-10(15(21)22)18-6-8/h2,4-6H,1,3H2,(H2,17,20)(H,21,22)
InChIKeyMNDZDWMFPGOHHY-UHFFFAOYSA-N
XLogP2.95
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid (CID 126511928) is 5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid is NC(=O)c1sc(Oc2ccc(C(=O)O)nc2)c2c1CCc1cnsc1-2.
What is the InChIKey of 5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid?
The InChIKey is MNDZDWMFPGOHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S2/c17-14(20)13-9-3-1-7-5-19-25-12(7)11(9)16(24-13)23-8-2-4-10(15(21)22)18-6-8/h2,4-6H,1,3H2,(H2,17,20)(H,21,22).
What are the key properties of 5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid?
5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid has a molecular weight of 373.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 126511928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).