(3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C17H15NO6S — CID 70683892

IUPAC(3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCOc1c(Cc2ccc3c(c2)OCO3)cc(=O)n2c1SC[C@H]2C(=O)O
InChIInChI=1S/C17H15NO6S/c1-22-15-10(4-9-2-3-12-13(5-9)24-8-23-12)6-14(19)18-11(17(20)21)7-25-16(15)18/h2-3,5-6,11H,4,7-8H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeySULNWOVGSSWEEF-NSHDSACASA-N
MW361.38 g/mol
LogP1.91
Rot. Bonds4

About (3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 70683892) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is (3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID70683892
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Name(3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCOc1c(Cc2ccc3c(c2)OCO3)cc(=O)n2c1SC[C@H]2C(=O)O
InChIInChI=1S/C17H15NO6S/c1-22-15-10(4-9-2-3-12-13(5-9)24-8-23-12)6-14(19)18-11(17(20)21)7-25-16(15)18/h2-3,5-6,11H,4,7-8H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeySULNWOVGSSWEEF-NSHDSACASA-N
XLogP1.91
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 70683892) is (3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is COc1c(Cc2ccc3c(c2)OCO3)cc(=O)n2c1SC[C@H]2C(=O)O.
What is the InChIKey of (3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is SULNWOVGSSWEEF-NSHDSACASA-N. The full InChI is InChI=1S/C17H15NO6S/c1-22-15-10(4-9-2-3-12-13(5-9)24-8-23-12)6-14(19)18-11(17(20)21)7-25-16(15)18/h2-3,5-6,11H,4,7-8H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of (3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 361.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 70683892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).