2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid

C18H19N3O4S — CID 166251962

IUPAC2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid
SMILESCc1csc(C2CCN(C(=O)C(=O)NCc3ccccc3C(=O)O)C2)n1
InChIInChI=1S/C18H19N3O4S/c1-11-10-26-16(20-11)13-6-7-21(9-13)17(23)15(22)19-8-12-4-2-3-5-14(12)18(24)25/h2-5,10,13H,6-9H2,1H3,(H,19,22)(H,24,25)
InChIKeyURZNHALGOKYJGB-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.78
Rot. Bonds4

About 2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid

2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid (PubChem CID 166251962) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid
PubChem CID166251962
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid
SMILESCc1csc(C2CCN(C(=O)C(=O)NCc3ccccc3C(=O)O)C2)n1
InChIInChI=1S/C18H19N3O4S/c1-11-10-26-16(20-11)13-6-7-21(9-13)17(23)15(22)19-8-12-4-2-3-5-14(12)18(24)25/h2-5,10,13H,6-9H2,1H3,(H,19,22)(H,24,25)
InChIKeyURZNHALGOKYJGB-UHFFFAOYSA-N
XLogP1.78
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid (CID 166251962) is 2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid is Cc1csc(C2CCN(C(=O)C(=O)NCc3ccccc3C(=O)O)C2)n1.
What is the InChIKey of 2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid?
The InChIKey is URZNHALGOKYJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-11-10-26-16(20-11)13-6-7-21(9-13)17(23)15(22)19-8-12-4-2-3-5-14(12)18(24)25/h2-5,10,13H,6-9H2,1H3,(H,19,22)(H,24,25).
What are the key properties of 2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid?
2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid has a molecular weight of 373.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoacetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 166251962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).