2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate

C32H19F2N7O7S2 — CID 157084912

IUPAC2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1nc(C#N)c2nc(-c3ccc(F)cc3)sc2c1O.N#Cc1nc(C(=O)NCC(=O)O)c(O)c2sc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C16H9FN4O4S.C16H10FN3O3S/c17-8-3-1-7(2-4-8)16-21-11-9(5-18)20-12(13(24)14(11)26-16)15(25)19-6-10(22)23;1-2-23-16(22)12-13(21)14-11(10(7-18)19-12)20-15(24-14)8-3-5-9(17)6-4-8/h1-4,24H,6H2,(H,19,25)(H,22,23);3-6,21H,2H2,1H3
InChIKeyADZCFFZKJVUCLN-UHFFFAOYSA-N
MW715.68 g/mol
LogP5.14
Rot. Bonds7

About 2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate

2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate (PubChem CID 157084912) has the molecular formula C32H19F2N7O7S2 and a molecular weight of 715.68 g/mol. Its IUPAC name is 2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate
PubChem CID157084912
Molecular FormulaC32H19F2N7O7S2
Molecular Weight715.68 g/mol
Exact Mass715.08
IUPAC Name2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1nc(C#N)c2nc(-c3ccc(F)cc3)sc2c1O.N#Cc1nc(C(=O)NCC(=O)O)c(O)c2sc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C16H9FN4O4S.C16H10FN3O3S/c17-8-3-1-7(2-4-8)16-21-11-9(5-18)20-12(13(24)14(11)26-16)15(25)19-6-10(22)23;1-2-23-16(22)12-13(21)14-11(10(7-18)19-12)20-15(24-14)8-3-5-9(17)6-4-8/h1-4,24H,6H2,(H,19,25)(H,22,23);3-6,21H,2H2,1H3
InChIKeyADZCFFZKJVUCLN-UHFFFAOYSA-N
XLogP5.14
TPSA232.30 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.68
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of 2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate (CID 157084912) is 2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for 2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for 2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate is CCOC(=O)c1nc(C#N)c2nc(-c3ccc(F)cc3)sc2c1O.N#Cc1nc(C(=O)NCC(=O)O)c(O)c2sc(-c3ccc(F)cc3)nc12.
What is the InChIKey of 2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate?
The InChIKey is ADZCFFZKJVUCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN4O4S.C16H10FN3O3S/c17-8-3-1-7(2-4-8)16-21-11-9(5-18)20-12(13(24)14(11)26-16)15(25)19-6-10(22)23;1-2-23-16(22)12-13(21)14-11(10(7-18)19-12)20-15(24-14)8-3-5-9(17)6-4-8/h1-4,24H,6H2,(H,19,25)(H,22,23);3-6,21H,2H2,1H3.
What are the key properties of 2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate?
2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate has a molecular weight of 715.68 g/mol, XLogP of 5.14, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 4-cyano-2-(4-fluorophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 157084912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).