(3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C19H22N2O3S — CID 121334223

IUPAC(3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCc1cccc(Cc2cc(=O)n3c(c2N(C)C)SC[C@H]3C(=O)O)c1C
InChIInChI=1S/C19H22N2O3S/c1-11-6-5-7-13(12(11)2)8-14-9-16(22)21-15(19(23)24)10-25-18(21)17(14)20(3)4/h5-7,9,15H,8,10H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyROYOKFGWFIQXTM-HNNXBMFYSA-N
MW358.46 g/mol
LogP2.85
Rot. Bonds4

About (3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 121334223) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID121334223
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCc1cccc(Cc2cc(=O)n3c(c2N(C)C)SC[C@H]3C(=O)O)c1C
InChIInChI=1S/C19H22N2O3S/c1-11-6-5-7-13(12(11)2)8-14-9-16(22)21-15(19(23)24)10-25-18(21)17(14)20(3)4/h5-7,9,15H,8,10H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyROYOKFGWFIQXTM-HNNXBMFYSA-N
XLogP2.85
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 121334223) is (3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is Cc1cccc(Cc2cc(=O)n3c(c2N(C)C)SC[C@H]3C(=O)O)c1C.
What is the InChIKey of (3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is ROYOKFGWFIQXTM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-11-6-5-7-13(12(11)2)8-14-9-16(22)21-15(19(23)24)10-25-18(21)17(14)20(3)4/h5-7,9,15H,8,10H2,1-4H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 358.46 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(dimethylamino)-7-[(2,3-dimethylphenyl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 121334223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).