2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid

C10H14N2O3S2 — CID 119241610

IUPAC2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCc1cscn1
InChIInChI=1S/C10H14N2O3S2/c13-9(2-1-8-5-17-7-12-8)11-3-4-16-6-10(14)15/h5,7H,1-4,6H2,(H,11,13)(H,14,15)
InChIKeyNIFGXHCPIIRQSG-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.01
Rot. Bonds8

About 2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid

2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid (PubChem CID 119241610) has the molecular formula C10H14N2O3S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid
PubChem CID119241610
Molecular FormulaC10H14N2O3S2
Molecular Weight274.37 g/mol
Exact Mass274.04
IUPAC Name2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCc1cscn1
InChIInChI=1S/C10H14N2O3S2/c13-9(2-1-8-5-17-7-12-8)11-3-4-16-6-10(14)15/h5,7H,1-4,6H2,(H,11,13)(H,14,15)
InChIKeyNIFGXHCPIIRQSG-UHFFFAOYSA-N
XLogP1.01
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylamino)ethyl]-3-(1,3-thiazol-4-yl)propanamide
CID 119501389
N-prop-2-enyl-3-(1,3-thiazol-4-yl)propanamide
CID 110679374
2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 119249357
2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 115731374
3-(1,3-thiazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 47080825
2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid
CID 120526672
2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244829
3-(4-tert-butylphenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide
CID 110624727
4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid
CID 119252885
3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid
CID 115731587
1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid
CID 120538662
5-amino-4-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pentanamide
CID 82688020

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid (CID 119241610) is 2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)CCc1cscn1.
What is the InChIKey of 2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is NIFGXHCPIIRQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S2/c13-9(2-1-8-5-17-7-12-8)11-3-4-16-6-10(14)15/h5,7H,1-4,6H2,(H,11,13)(H,14,15).
What are the key properties of 2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid?
2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 274.37 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).