ethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate

C16H18N2O3S2 — CID 2228786

IUPACethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCSc2ccccc2)n1
InChIInChI=1S/C16H18N2O3S2/c1-2-21-15(20)10-12-11-23-16(17-12)18-14(19)8-9-22-13-6-4-3-5-7-13/h3-7,11H,2,8-10H2,1H3,(H,17,18,19)
InChIKeyZBLFZDZPTGYDQP-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.37
Rot. Bonds8

About ethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 2228786) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is ethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
PubChem CID2228786
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Nameethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCSc2ccccc2)n1
InChIInChI=1S/C16H18N2O3S2/c1-2-21-15(20)10-12-11-23-16(17-12)18-14(19)8-9-22-13-6-4-3-5-7-13/h3-7,11H,2,8-10H2,1H3,(H,17,18,19)
InChIKeyZBLFZDZPTGYDQP-UHFFFAOYSA-N
XLogP3.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl (2-{[(4-fluorophenyl)sulfonyl]amino}-1,3-thiazol-4-yl)acetate
CID 717529
Ethyl 2-{2-[(anilinocarbonyl)amino]-1,3-thiazol-4-yl}acetate
CID 728643
Ethyl (2-{[(4-methylphenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate
CID 3152628
Ethyl 2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetate
CID 787333
Methyl 2-[2-(phenylamino)-1,3-thiazol-4-yl]acetate
CID 1528685
[2-(3-Phenyl-acryloylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 1556124
Ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 2444838
Ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate;oxalic acid
CID 15945352
Ethyl 2-[2-(2-phenylacetamido)-1,3-thiazol-4-yl]acetate
CID 702939
[2-(3-Phenyl-propionylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 702951
Ethyl {2-[(phenylsulfonyl)amino]-1,3-thiazol-4-yl}acetate
CID 717505
Ethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate
CID 950160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate (CID 2228786) is ethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCSc2ccccc2)n1.
What is the InChIKey of ethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is ZBLFZDZPTGYDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-2-21-15(20)10-12-11-23-16(17-12)18-14(19)8-9-22-13-6-4-3-5-7-13/h3-7,11H,2,8-10H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 350.47 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2228786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).