methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate

C8H12N2O2S2 — CID 43617626

IUPACmethyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1csc(N)n1
InChIInChI=1S/C8H12N2O2S2/c1-12-7(11)2-3-13-4-6-5-14-8(9)10-6/h5H,2-4H2,1H3,(H2,9,10)
InChIKeySDXZLEWFJUQOAK-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.52
Rot. Bonds5

About methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate

methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate (PubChem CID 43617626) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate
PubChem CID43617626
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Namemethyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1csc(N)n1
InChIInChI=1S/C8H12N2O2S2/c1-12-7(11)2-3-13-4-6-5-14-8(9)10-6/h5H,2-4H2,1H3,(H2,9,10)
InChIKeySDXZLEWFJUQOAK-UHFFFAOYSA-N
XLogP1.52
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
CID 12790764
tert-butyl 2-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]acetate
CID 116686654
2-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-methoxyphenyl)acetamide
CID 42281861
4-(3-methoxypropylsulfanylmethyl)-1,3-thiazol-2-amine
CID 63857547
ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 112725057
methyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 62188952
ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate
CID 60811261
4-(3-aminopropylsulfanylmethyl)-1,3-thiazol-2-amine
CID 66219976
4-[(2-amino-2-methylpropyl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 66228739
methyl 3-[5-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propanoate
CID 143840652
N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-ethylsulfanylpropanamide
CID 91785606
methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate
CID 62787060

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate (CID 43617626) is methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate is COC(=O)CCSCc1csc(N)n1.
What is the InChIKey of methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate?
The InChIKey is SDXZLEWFJUQOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-12-7(11)2-3-13-4-6-5-14-8(9)10-6/h5H,2-4H2,1H3,(H2,9,10).
What are the key properties of methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate?
methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate has a molecular weight of 232.33 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 43617626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).