2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C11H15N3O3S2 — CID 59216725

IUPAC2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESNC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C11H15N3O3S2/c12-5-7-1-2-9(15)14(7)3-4-18-11-13-8(6-19-11)10(16)17/h6-7H,1-5,12H2,(H,16,17)/t7-/m1/s1
InChIKeyKQHZCUCQCDZUES-SSDOTTSWSA-N
MW301.39 g/mol
LogP0.88
Rot. Bonds6

About 2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59216725) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID59216725
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC Name2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESNC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C11H15N3O3S2/c12-5-7-1-2-9(15)14(7)3-4-18-11-13-8(6-19-11)10(16)17/h6-7H,1-5,12H2,(H,16,17)/t7-/m1/s1
InChIKeyKQHZCUCQCDZUES-SSDOTTSWSA-N
XLogP0.88
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 59216725) is 2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is NC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KQHZCUCQCDZUES-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H15N3O3S2/c12-5-7-1-2-9(15)14(7)3-4-18-11-13-8(6-19-11)10(16)17/h6-7H,1-5,12H2,(H,16,17)/t7-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59216725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).