4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid

C11H15N3O3S — CID 104901151

IUPAC4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)[C@H]2CCCN2)sc1C(=O)O
InChIInChI=1S/C11H15N3O3S/c1-6-9(11(16)17)18-8(14-6)5-13-10(15)7-3-2-4-12-7/h7,12H,2-5H2,1H3,(H,13,15)(H,16,17)/t7-/m1/s1
InChIKeyMYMRMBDPNHXTCR-SSDOTTSWSA-N
MW269.33 g/mol
LogP0.52
Rot. Bonds4

About 4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 104901151) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID104901151
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)[C@H]2CCCN2)sc1C(=O)O
InChIInChI=1S/C11H15N3O3S/c1-6-9(11(16)17)18-8(14-6)5-13-10(15)7-3-2-4-12-7/h7,12H,2-5H2,1H3,(H,13,15)(H,16,17)/t7-/m1/s1
InChIKeyMYMRMBDPNHXTCR-SSDOTTSWSA-N
XLogP0.52
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid (CID 104901151) is 4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)[C@H]2CCCN2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is MYMRMBDPNHXTCR-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-6-9(11(16)17)18-8(14-6)5-13-10(15)7-3-2-4-12-7/h7,12H,2-5H2,1H3,(H,13,15)(H,16,17)/t7-/m1/s1.
What are the key properties of 4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 104901151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).