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

C12H18N2O3S2 — CID 60811261

IUPACethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCSCc1csc(C)n1
InChIInChI=1S/C12H18N2O3S2/c1-3-17-12(16)6-13-11(15)4-5-18-7-10-8-19-9(2)14-10/h8H,3-7H2,1-2H3,(H,13,15)
InChIKeyXOHKBCNSKIWERO-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.75
Rot. Bonds8

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

ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate (PubChem CID 60811261) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate
PubChem CID60811261
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Nameethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCSCc1csc(C)n1
InChIInChI=1S/C12H18N2O3S2/c1-3-17-12(16)6-13-11(15)4-5-18-7-10-8-19-9(2)14-10/h8H,3-7H2,1-2H3,(H,13,15)
InChIKeyXOHKBCNSKIWERO-UHFFFAOYSA-N
XLogP1.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.75
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

ethyl 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]acetate
CID 47257401
N-(2-amino-2-oxoethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 63904964
ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 112725057
methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate
CID 103957888
3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid
CID 65215659
2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79793366
N-(2-hydroxy-2-methylpropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 65110108
N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 107299981
ethyl 2-[(2-methyl-1,3-thiazol-4-yl)methylamino]acetate
CID 60812256
N-[(3-methyloxetan-3-yl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 78957332
N-cyclopentyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16908989
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 104817411

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate?
The IUPAC name of ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate (CID 60811261) is ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate.
What is the SMILES notation for ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate?
The canonical SMILES for ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate is CCOC(=O)CNC(=O)CCSCc1csc(C)n1.
What is the InChIKey of ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate?
The InChIKey is XOHKBCNSKIWERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-3-17-12(16)6-13-11(15)4-5-18-7-10-8-19-9(2)14-10/h8H,3-7H2,1-2H3,(H,13,15).
What are the key properties of ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate?
ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate has a molecular weight of 302.42 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate is sourced from PubChem (CID 60811261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).