(7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid

C15H14N2O5S — CID 95167224

IUPAC(7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)nsc32)cc1OC
InChIInChI=1S/C15H14N2O5S/c1-21-9-4-3-7(5-10(9)22-2)8-6-11(18)16-12-13(15(19)20)17-23-14(8)12/h3-5,8H,6H2,1-2H3,(H,16,18)(H,19,20)/t8-/m0/s1
InChIKeyUKCRZEWGZNTLQG-QMMMGPOBSA-N
MW334.35 g/mol
LogP2.33
Rot. Bonds4

About (7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid

(7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid (PubChem CID 95167224) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is (7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid
PubChem CID95167224
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name(7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)nsc32)cc1OC
InChIInChI=1S/C15H14N2O5S/c1-21-9-4-3-7(5-10(9)22-2)8-6-11(18)16-12-13(15(19)20)17-23-14(8)12/h3-5,8H,6H2,1-2H3,(H,16,18)(H,19,20)/t8-/m0/s1
InChIKeyUKCRZEWGZNTLQG-QMMMGPOBSA-N
XLogP2.33
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid
CID 50944521
2-[2-methoxy-5-(5-oxo-3-phenyl-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-7-yl)phenoxy]acetamide
CID 43819124
2-[5-[(7S)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2-methoxyphenoxy]acetamide
CID 51688051
7-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047215
(7R)-7-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086539
2-anilino-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 42647648
(7R)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061245
7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047039
(7R)-7-(4-methoxy-3-propoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060843
(7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51971965
7-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811402
(7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26433843

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid?
The IUPAC name of (7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid (CID 95167224) is (7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid.
What is the SMILES notation for (7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid?
The canonical SMILES for (7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid is COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)nsc32)cc1OC.
What is the InChIKey of (7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid?
The InChIKey is UKCRZEWGZNTLQG-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-21-9-4-3-7(5-10(9)22-2)8-6-11(18)16-12-13(15(19)20)17-23-14(8)12/h3-5,8H,6H2,1-2H3,(H,16,18)(H,19,20)/t8-/m0/s1.
What are the key properties of (7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid?
(7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2]thiazolo[4,5-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 95167224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).