4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid

C13H10N4O2S — CID 64623938

IUPAC4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid
SMILESCc1cnc(Nc2c(C(=O)O)nnc3ccccc23)s1
InChIInChI=1S/C13H10N4O2S/c1-7-6-14-13(20-7)15-10-8-4-2-3-5-9(8)16-17-11(10)12(18)19/h2-6H,1H3,(H,18,19)(H,14,15,16)
InChIKeyGAQQBNKWRZMTOW-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.84
Rot. Bonds3

About 4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid

4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid (PubChem CID 64623938) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid
PubChem CID64623938
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid
SMILESCc1cnc(Nc2c(C(=O)O)nnc3ccccc23)s1
InChIInChI=1S/C13H10N4O2S/c1-7-6-14-13(20-7)15-10-8-4-2-3-5-9(8)16-17-11(10)12(18)19/h2-6H,1H3,(H,18,19)(H,14,15,16)
InChIKeyGAQQBNKWRZMTOW-UHFFFAOYSA-N
XLogP2.84
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid?
The IUPAC name of 4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid (CID 64623938) is 4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid?
The canonical SMILES for 4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid is Cc1cnc(Nc2c(C(=O)O)nnc3ccccc23)s1.
What is the InChIKey of 4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid?
The InChIKey is GAQQBNKWRZMTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c1-7-6-14-13(20-7)15-10-8-4-2-3-5-9(8)16-17-11(10)12(18)19/h2-6H,1H3,(H,18,19)(H,14,15,16).
What are the key properties of 4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid?
4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid has a molecular weight of 286.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3-thiazol-2-yl)amino]cinnoline-3-carboxylic acid is sourced from PubChem (CID 64623938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).