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

C14H12N4O2S — CID 66375282

IUPAC2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(Nc1cnnc2ccccc12)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H12N4O2S/c1-8(13-17-12(7-21-13)14(19)20)16-11-6-15-18-10-5-3-2-4-9(10)11/h2-8H,1H3,(H,16,18)(H,19,20)
InChIKeyONPWYQOMUNBODY-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.96
Rot. Bonds4

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

2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66375282) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66375282
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(Nc1cnnc2ccccc12)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H12N4O2S/c1-8(13-17-12(7-21-13)14(19)20)16-11-6-15-18-10-5-3-2-4-9(10)11/h2-8H,1H3,(H,16,18)(H,19,20)
InChIKeyONPWYQOMUNBODY-UHFFFAOYSA-N
XLogP2.96
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66375282) is 2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CC(Nc1cnnc2ccccc12)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ONPWYQOMUNBODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-8(13-17-12(7-21-13)14(19)20)16-11-6-15-18-10-5-3-2-4-9(10)11/h2-8H,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66375282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).