6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid

C14H10N2O4S — CID 178053228

IUPAC6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2C(=O)c3ccccc3S2=O)n1
InChIInChI=1S/C14H10N2O4S/c17-13-10-5-1-2-7-12(10)21(20)16(13)8-9-4-3-6-11(15-9)14(18)19/h1-7H,8H2,(H,18,19)
InChIKeyMAXITAUADGRTDC-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.46
Rot. Bonds3

About 6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid

6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid (PubChem CID 178053228) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid
PubChem CID178053228
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2C(=O)c3ccccc3S2=O)n1
InChIInChI=1S/C14H10N2O4S/c17-13-10-5-1-2-7-12(10)21(20)16(13)8-9-4-3-6-11(15-9)14(18)19/h1-7H,8H2,(H,18,19)
InChIKeyMAXITAUADGRTDC-UHFFFAOYSA-N
XLogP1.46
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid (CID 178053228) is 6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CN2C(=O)c3ccccc3S2=O)n1.
What is the InChIKey of 6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid?
The InChIKey is MAXITAUADGRTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c17-13-10-5-1-2-7-12(10)21(20)16(13)8-9-4-3-6-11(15-9)14(18)19/h1-7H,8H2,(H,18,19).
What are the key properties of 6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid?
6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 178053228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).