6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid

C23H18N4O3S — CID 46842207

IUPAC6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)n1
InChIInChI=1S/C23H18N4O3S/c28-21(29)18-8-3-7-16(24-18)15-11-10-14-5-4-12-27(19(14)13-15)23(30)26-22-25-17-6-1-2-9-20(17)31-22/h1-3,6-11,13H,4-5,12H2,(H,28,29)(H,25,26,30)
InChIKeyXBXFJADFUJRUBK-UHFFFAOYSA-N
MW430.49 g/mol
LogP5.04
Rot. Bonds3

About 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid

6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid (PubChem CID 46842207) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
PubChem CID46842207
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)n1
InChIInChI=1S/C23H18N4O3S/c28-21(29)18-8-3-7-16(24-18)15-11-10-14-5-4-12-27(19(14)13-15)23(30)26-22-25-17-6-1-2-9-20(17)31-22/h1-3,6-11,13H,4-5,12H2,(H,28,29)(H,25,26,30)
InChIKeyXBXFJADFUJRUBK-UHFFFAOYSA-N
XLogP5.04
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid (CID 46842207) is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)n1.
What is the InChIKey of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?
The InChIKey is XBXFJADFUJRUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c28-21(29)18-8-3-7-16(24-18)15-11-10-14-5-4-12-27(19(14)13-15)23(30)26-22-25-17-6-1-2-9-20(17)31-22/h1-3,6-11,13H,4-5,12H2,(H,28,29)(H,25,26,30).
What are the key properties of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid?
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid has a molecular weight of 430.49 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 46842207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).