2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid

C13H10N4O2S — CID 66378744

IUPAC2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNc2cnnc3ccccc23)n1
InChIInChI=1S/C13H10N4O2S/c18-13(19)11-7-20-12(16-11)6-14-10-5-15-17-9-4-2-1-3-8(9)10/h1-5,7H,6H2,(H,14,17)(H,18,19)
InChIKeyHZSWAYUQVASRSU-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.40
Rot. Bonds4

About 2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66378744) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66378744
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNc2cnnc3ccccc23)n1
InChIInChI=1S/C13H10N4O2S/c18-13(19)11-7-20-12(16-11)6-14-10-5-15-17-9-4-2-1-3-8(9)10/h1-5,7H,6H2,(H,14,17)(H,18,19)
InChIKeyHZSWAYUQVASRSU-UHFFFAOYSA-N
XLogP2.40
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375282
4-[(cinnolin-4-ylamino)methyl]benzoic acid
CID 63587099
N-[(2-methyl-1,3-thiazol-4-yl)methyl]cinnolin-4-amine
CID 55214545
2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380116
2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380508
N-(thiophen-2-ylmethyl)cinnolin-4-amine
CID 63588069
2-[[(3-carbamoyl-2-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379723
2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381121
1-[2-(cinnolin-4-ylamino)ethyl]imidazole-4-carboxylic acid
CID 107498592
2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380511
2-[2-(2-carbamoylanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373956
3-(cinnolin-4-ylamino)-2-hydroxypropanamide
CID 114153484

Frequently Asked Questions

What is the IUPAC name of 2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66378744) is 2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNc2cnnc3ccccc23)n1.
What is the InChIKey of 2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HZSWAYUQVASRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c18-13(19)11-7-20-12(16-11)6-14-10-5-15-17-9-4-2-1-3-8(9)10/h1-5,7H,6H2,(H,14,17)(H,18,19).
What are the key properties of 2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 286.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66378744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).