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

C10H15NO2S2 — CID 112725057

IUPACethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
SMILESCCOC(=O)CCSCc1csc(C)n1
InChIInChI=1S/C10H15NO2S2/c1-3-13-10(12)4-5-14-6-9-7-15-8(2)11-9/h7H,3-6H2,1-2H3
InChIKeyKGYOZLTYMAVFMO-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.64
Rot. Bonds6

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

ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate (PubChem CID 112725057) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
PubChem CID112725057
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Nameethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
SMILESCCOC(=O)CCSCc1csc(C)n1
InChIInChI=1S/C10H15NO2S2/c1-3-13-10(12)4-5-14-6-9-7-15-8(2)11-9/h7H,3-6H2,1-2H3
InChIKeyKGYOZLTYMAVFMO-UHFFFAOYSA-N
XLogP2.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate
CID 60811261
ethyl 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]acetate
CID 47257401
ethyl 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetate
CID 61022067
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetate
CID 7131479
N-(2-amino-2-oxoethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 63904964
2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79793366
N-methoxy-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 60678373
methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 43617626
methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate
CID 103957888
ethyl 2-[(2-methyl-1,3-thiazol-4-yl)methylamino]acetate
CID 60812256
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 104817411
N-cyclopentyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16908989

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate?
The IUPAC name of ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate (CID 112725057) is ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate?
The canonical SMILES for ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate is CCOC(=O)CCSCc1csc(C)n1.
What is the InChIKey of ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate?
The InChIKey is KGYOZLTYMAVFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-3-13-10(12)4-5-14-6-9-7-15-8(2)11-9/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate?
ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate has a molecular weight of 245.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 112725057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).