2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid

C18H14ClN3O5S — CID 17273474

IUPAC2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid
SMILESCOC(=O)C1=C(N)N2C(=O)C(CC(=O)O)SC2=C(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O5S/c1-27-18(26)14-13(8-2-4-9(19)5-3-8)10(7-20)17-22(15(14)21)16(25)11(28-17)6-12(23)24/h2-5,11,13H,6,21H2,1H3,(H,23,24)
InChIKeyAQNMMMAFGWCRPV-UHFFFAOYSA-N
MW419.85 g/mol
LogP1.93
Rot. Bonds4

About 2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid

2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid (PubChem CID 17273474) has the molecular formula C18H14ClN3O5S and a molecular weight of 419.85 g/mol. Its IUPAC name is 2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid
PubChem CID17273474
Molecular FormulaC18H14ClN3O5S
Molecular Weight419.85 g/mol
Exact Mass419.03
IUPAC Name2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid
SMILESCOC(=O)C1=C(N)N2C(=O)C(CC(=O)O)SC2=C(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O5S/c1-27-18(26)14-13(8-2-4-9(19)5-3-8)10(7-20)17-22(15(14)21)16(25)11(28-17)6-12(23)24/h2-5,11,13H,6,21H2,1H3,(H,23,24)
InChIKeyAQNMMMAFGWCRPV-UHFFFAOYSA-N
XLogP1.93
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid?
The IUPAC name of 2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid (CID 17273474) is 2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid?
The canonical SMILES for 2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid is COC(=O)C1=C(N)N2C(=O)C(CC(=O)O)SC2=C(C#N)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid?
The InChIKey is AQNMMMAFGWCRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O5S/c1-27-18(26)14-13(8-2-4-9(19)5-3-8)10(7-20)17-22(15(14)21)16(25)11(28-17)6-12(23)24/h2-5,11,13H,6,21H2,1H3,(H,23,24).
What are the key properties of 2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid?
2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid has a molecular weight of 419.85 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid is sourced from PubChem (CID 17273474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).