2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C9H8N2O2S — CID 3159615

IUPAC2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccncc2)=N1
InChIInChI=1S/C9H8N2O2S/c12-9(13)7-5-14-8(11-7)6-1-3-10-4-2-6/h1-4,7H,5H2,(H,12,13)
InChIKeyRXOSZQRLNYGARB-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.03
Rot. Bonds2

About 2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 3159615) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID3159615
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccncc2)=N1
InChIInChI=1S/C9H8N2O2S/c12-9(13)7-5-14-8(11-7)6-1-3-10-4-2-6/h1-4,7H,5H2,(H,12,13)
InChIKeyRXOSZQRLNYGARB-UHFFFAOYSA-N
XLogP1.03
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 3159615) is 2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)C1CSC(c2ccncc2)=N1.
What is the InChIKey of 2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is RXOSZQRLNYGARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c12-9(13)7-5-14-8(11-7)6-1-3-10-4-2-6/h1-4,7H,5H2,(H,12,13).
What are the key properties of 2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 208.24 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 3159615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).