3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid

C12H15N3O3S2 — CID 66380813

IUPAC3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
SMILESNCc1nc(C(=O)N2C(C(=O)O)CSC2C2CC2)cs1
InChIInChI=1S/C12H15N3O3S2/c13-3-9-14-7(4-19-9)10(16)15-8(12(17)18)5-20-11(15)6-1-2-6/h4,6,8,11H,1-3,5,13H2,(H,17,18)
InChIKeyHHKWBBRZOLZMCF-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.98
Rot. Bonds4

About 3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid

3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 66380813) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID66380813
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
SMILESNCc1nc(C(=O)N2C(C(=O)O)CSC2C2CC2)cs1
InChIInChI=1S/C12H15N3O3S2/c13-3-9-14-7(4-19-9)10(16)15-8(12(17)18)5-20-11(15)6-1-2-6/h4,6,8,11H,1-3,5,13H2,(H,17,18)
InChIKeyHHKWBBRZOLZMCF-UHFFFAOYSA-N
XLogP0.98
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 66376704
3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 66388983
(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 66381598
1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 66378244
3-(6-chloropyridine-2-carbonyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 63779841
2-cyclopropyl-3-(6-oxo-1H-pyrazine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63781983
3-[1-(aminomethyl)cyclobutanecarbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 115448562
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220790
2-cyclopropyl-3-(1H-pyrazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 55235907
(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 66376509
2-cyclopropyl-3-(2,3-dihydro-1,4-dioxine-5-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 55236298
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 66379644

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid (CID 66380813) is 3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid is NCc1nc(C(=O)N2C(C(=O)O)CSC2C2CC2)cs1.
What is the InChIKey of 3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HHKWBBRZOLZMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c13-3-9-14-7(4-19-9)10(16)15-8(12(17)18)5-20-11(15)6-1-2-6/h4,6,8,11H,1-3,5,13H2,(H,17,18).
What are the key properties of 3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 66380813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).