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

C32H21N7O7S2 — CID 159866866

IUPAC2-[[2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1ncc2nc(-c3ccc(C#N)cc3)sc2c1O.N#Cc1ccc(-c2nc3cnc(C(=O)NCC(=O)O)c(O)c3s2)cc1
InChIInChI=1S/C16H10N4O4S.C16H11N3O3S/c17-5-8-1-3-9(4-2-8)16-20-10-6-18-12(13(23)14(10)25-16)15(24)19-7-11(21)22;1-2-22-16(21)12-13(20)14-11(8-18-12)19-15(23-14)10-5-3-9(7-17)4-6-10/h1-4,6,23H,7H2,(H,19,24)(H,21,22);3-6,8,20H,2H2,1H3
InChIKeyNRVMENVPXBPKGJ-UHFFFAOYSA-N
MW679.70 g/mol
LogP4.86
Rot. Bonds7

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

2-[[2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate (PubChem CID 159866866) has the molecular formula C32H21N7O7S2 and a molecular weight of 679.70 g/mol. Its IUPAC name is 2-[[2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-[[2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate
PubChem CID159866866
Molecular FormulaC32H21N7O7S2
Molecular Weight679.70 g/mol
Exact Mass679.09
IUPAC Name2-[[2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1ncc2nc(-c3ccc(C#N)cc3)sc2c1O.N#Cc1ccc(-c2nc3cnc(C(=O)NCC(=O)O)c(O)c3s2)cc1
InChIInChI=1S/C16H10N4O4S.C16H11N3O3S/c17-5-8-1-3-9(4-2-8)16-20-10-6-18-12(13(23)14(10)25-16)15(24)19-7-11(21)22;1-2-22-16(21)12-13(20)14-11(8-18-12)19-15(23-14)10-5-3-9(7-17)4-6-10/h1-4,6,23H,7H2,(H,19,24)(H,21,22);3-6,8,20H,2H2,1H3
InChIKeyNRVMENVPXBPKGJ-UHFFFAOYSA-N
XLogP4.86
TPSA232.30 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.70
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of 2-[[2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate (CID 159866866) is 2-[[2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for 2-[[2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for 2-[[2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate is CCOC(=O)c1ncc2nc(-c3ccc(C#N)cc3)sc2c1O.N#Cc1ccc(-c2nc3cnc(C(=O)NCC(=O)O)c(O)c3s2)cc1.
What is the InChIKey of 2-[[2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate?
The InChIKey is NRVMENVPXBPKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4S.C16H11N3O3S/c17-5-8-1-3-9(4-2-8)16-20-10-6-18-12(13(23)14(10)25-16)15(24)19-7-11(21)22;1-2-22-16(21)12-13(20)14-11(8-18-12)19-15(23-14)10-5-3-9(7-17)4-6-10/h1-4,6,23H,7H2,(H,19,24)(H,21,22);3-6,8,20H,2H2,1H3.
What are the key properties of 2-[[2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate?
2-[[2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate has a molecular weight of 679.70 g/mol, XLogP of 4.86, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid;ethyl 2-(4-cyanophenyl)-7-hydroxy-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 159866866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).