2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C10H7N5O2S — CID 80508268

IUPAC2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1ccnnc1NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H7N5O2S/c11-3-6-1-2-13-15-9(6)12-4-8-14-7(5-18-8)10(16)17/h1-2,5H,4H2,(H,12,15)(H,16,17)
InChIKeyWRODJOFKHKMJES-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.12
Rot. Bonds4

About 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 80508268) has the molecular formula C10H7N5O2S and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID80508268
Molecular FormulaC10H7N5O2S
Molecular Weight261.27 g/mol
Exact Mass261.03
IUPAC Name2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1ccnnc1NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H7N5O2S/c11-3-6-1-2-13-15-9(6)12-4-8-14-7(5-18-8)10(16)17/h1-2,5H,4H2,(H,12,15)(H,16,17)
InChIKeyWRODJOFKHKMJES-UHFFFAOYSA-N
XLogP1.12
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid
CID 80507966
2-[[(3-carbamoyl-2-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379723
2-[[(2-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379328
2-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379533
2-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 113446158
4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid
CID 80507896
2-[[(3-carbamoyl-6-methyl-2-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381269
2-[[(2-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379144
5-[[(4-cyanopyridazin-3-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 80508614
2-[[2-[(4-cyanopyridazin-3-yl)amino]acetyl]amino]acetic acid
CID 80507919
2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475132
2-[[(5-methylpyrimidin-2-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378949

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 80508268) is 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid is N#Cc1ccnnc1NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WRODJOFKHKMJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2S/c11-3-6-1-2-13-15-9(6)12-4-8-14-7(5-18-8)10(16)17/h1-2,5H,4H2,(H,12,15)(H,16,17).
What are the key properties of 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 261.27 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80508268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).