3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid

C8H12N2O2S — CID 117215867

IUPAC3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid
SMILESCC(C)NCc1cc(C(=O)O)sn1
InChIInChI=1S/C8H12N2O2S/c1-5(2)9-4-6-3-7(8(11)12)13-10-6/h3,5,9H,4H2,1-2H3,(H,11,12)
InChIKeyRTKCQXRCSZFXDE-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.34
Rot. Bonds4

About 3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid

3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid (PubChem CID 117215867) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid
PubChem CID117215867
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid
SMILESCC(C)NCc1cc(C(=O)O)sn1
InChIInChI=1S/C8H12N2O2S/c1-5(2)9-4-6-3-7(8(11)12)13-10-6/h3,5,9H,4H2,1-2H3,(H,11,12)
InChIKeyRTKCQXRCSZFXDE-UHFFFAOYSA-N
XLogP1.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Isopropylammonium 3-methyl-5-isothiazolecarboxylate
CID 19738253
3-Methyl-1,2-thiazole-5-carboxylate;triethylazanium
CID 139604222
3-Methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine
CID 173358481
3-(Cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 174867642
3-(Aminomethyl)-1,2-thiazole-5-carboxylic acid
CID 83480080
3-(Cyclopropylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215208
3-(Cyclobutylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215209
3-(Cyclopentylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215210
3-(Methylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215212
3-(Dimethylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215213
3-(Pyrrolidine-1-carbonyl)-1,2-thiazole-5-carboxylic acid
CID 117215214
3-(Piperidine-1-carbonyl)-1,2-thiazole-5-carboxylic acid
CID 117215215

Frequently Asked Questions

What is the IUPAC name of 3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid (CID 117215867) is 3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid is CC(C)NCc1cc(C(=O)O)sn1.
What is the InChIKey of 3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid?
The InChIKey is RTKCQXRCSZFXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-5(2)9-4-6-3-7(8(11)12)13-10-6/h3,5,9H,4H2,1-2H3,(H,11,12).
What are the key properties of 3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid?
3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid has a molecular weight of 200.26 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 117215867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).