2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid

C14H11N3O2S — CID 80574746

IUPAC2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(Nc2cccc3cnccc23)n1
InChIInChI=1S/C14H11N3O2S/c18-13(19)6-10-8-20-14(16-10)17-12-3-1-2-9-7-15-5-4-11(9)12/h1-5,7-8H,6H2,(H,16,17)(H,18,19)
InChIKeyLMUQEWWBBIYUCT-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.06
Rot. Bonds4

About 2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid

2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 80574746) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID80574746
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(Nc2cccc3cnccc23)n1
InChIInChI=1S/C14H11N3O2S/c18-13(19)6-10-8-20-14(16-10)17-12-3-1-2-9-7-15-5-4-11(9)12/h1-5,7-8H,6H2,(H,16,17)(H,18,19)
InChIKeyLMUQEWWBBIYUCT-UHFFFAOYSA-N
XLogP3.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid (CID 80574746) is 2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(Nc2cccc3cnccc23)n1.
What is the InChIKey of 2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is LMUQEWWBBIYUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-13(19)6-10-8-20-14(16-10)17-12-3-1-2-9-7-15-5-4-11(9)12/h1-5,7-8H,6H2,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid?
2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 285.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(isoquinolin-5-ylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80574746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).