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

C16H26N4O3S2 — CID 67412331

IUPAC2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)CCCNC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C16H26N4O3S2/c1-19(2)7-3-6-17-10-12-4-5-14(21)20(12)8-9-24-16-18-13(11-25-16)15(22)23/h11-12,17H,3-10H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyZYCZEPMKFSWXDH-GFCCVEGCSA-N
MW386.54 g/mol
LogP1.47
Rot. Bonds11

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

2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67412331) has the molecular formula C16H26N4O3S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67412331
Molecular FormulaC16H26N4O3S2
Molecular Weight386.54 g/mol
Exact Mass386.14
IUPAC Name2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)CCCNC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C16H26N4O3S2/c1-19(2)7-3-6-17-10-12-4-5-14(21)20(12)8-9-24-16-18-13(11-25-16)15(22)23/h11-12,17H,3-10H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyZYCZEPMKFSWXDH-GFCCVEGCSA-N
XLogP1.47
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67412331) is 2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CN(C)CCCNC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZYCZEPMKFSWXDH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H26N4O3S2/c1-19(2)7-3-6-17-10-12-4-5-14(21)20(12)8-9-24-16-18-13(11-25-16)15(22)23/h11-12,17H,3-10H2,1-2H3,(H,22,23)/t12-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 386.54 g/mol, XLogP of 1.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67412331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).