2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid

C13H12N2O2S — CID 116968758

IUPAC2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1Cc1nc(-c2cccnc2)cs1
InChIInChI=1S/C13H12N2O2S/c16-13(17)10-4-9(10)5-12-15-11(7-18-12)8-2-1-3-14-6-8/h1-3,6-7,9-10H,4-5H2,(H,16,17)
InChIKeyKURFUOXSECQDPF-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.47
Rot. Bonds4

About 2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid

2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116968758) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116968758
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1Cc1nc(-c2cccnc2)cs1
InChIInChI=1S/C13H12N2O2S/c16-13(17)10-4-9(10)5-12-15-11(7-18-12)8-2-1-3-14-6-8/h1-3,6-7,9-10H,4-5H2,(H,16,17)
InChIKeyKURFUOXSECQDPF-UHFFFAOYSA-N
XLogP2.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-4-pyridin-3-yl-1,3-thiazole
CID 166803869
3-(4-pyridin-3-yl-1,3-thiazol-2-yl)propanoic acid
CID 82116416
2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethanamine
CID 24690096
4-(4-pyridin-3-yl-1,3-thiazol-2-yl)butan-1-ol
CID 116968662
N-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]ethanamine
CID 62544977
2-(4-phenyl-1,3-thiazol-2-yl)-1-pyridin-3-ylethanone
CID 112731528
1-(4-phenylpiperazin-1-yl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)propan-1-one
CID 110648647
N-methyl-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethanamine
CID 62543899
2-methyl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)butan-2-amine
CID 116965254
2,2-dimethyl-N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]propanamide
CID 110317630
N-methyl-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)propan-1-amine
CID 116965021
(2R,3R)-2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylic acid
CID 122124812

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid (CID 116968758) is 2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1Cc1nc(-c2cccnc2)cs1.
What is the InChIKey of 2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is KURFUOXSECQDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-13(17)10-4-9(10)5-12-15-11(7-18-12)8-2-1-3-14-6-8/h1-3,6-7,9-10H,4-5H2,(H,16,17).
What are the key properties of 2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid?
2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 260.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116968758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).