(2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid

C13H15N3O2S — CID 95970066

IUPAC(2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)S[C@H](c2c[nH]c3ncccc23)N[C@H]1C(=O)O
InChIInChI=1S/C13H15N3O2S/c1-13(2)9(12(17)18)16-11(19-13)8-6-15-10-7(8)4-3-5-14-10/h3-6,9,11,16H,1-2H3,(H,14,15)(H,17,18)/t9-,11+/m0/s1
InChIKeyRMXOQQIJQMPKJR-GXSJLCMTSA-N
MW277.35 g/mol
LogP2.13
Rot. Bonds2

About (2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid

(2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 95970066) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is (2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID95970066
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name(2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)S[C@H](c2c[nH]c3ncccc23)N[C@H]1C(=O)O
InChIInChI=1S/C13H15N3O2S/c1-13(2)9(12(17)18)16-11(19-13)8-6-15-10-7(8)4-3-5-14-10/h3-6,9,11,16H,1-2H3,(H,14,15)(H,17,18)/t9-,11+/m0/s1
InChIKeyRMXOQQIJQMPKJR-GXSJLCMTSA-N
XLogP2.13
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid (CID 95970066) is (2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid is CC1(C)S[C@H](c2c[nH]c3ncccc23)N[C@H]1C(=O)O.
What is the InChIKey of (2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is RMXOQQIJQMPKJR-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-13(2)9(12(17)18)16-11(19-13)8-6-15-10-7(8)4-3-5-14-10/h3-6,9,11,16H,1-2H3,(H,14,15)(H,17,18)/t9-,11+/m0/s1.
What are the key properties of (2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5,5-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 95970066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).