ethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate

C12H18N2O4S2 — CID 103485960

IUPACethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H18N2O4S2/c1-2-18-11(15)4-3-9-7-19-12(13-9)14-10-5-6-20(16,17)8-10/h7,10H,2-6,8H2,1H3,(H,13,14)
InChIKeyHETXMHMDCYZEOP-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.24
Rot. Bonds6

About ethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate

ethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate (PubChem CID 103485960) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate
PubChem CID103485960
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Nameethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H18N2O4S2/c1-2-18-11(15)4-3-9-7-19-12(13-9)14-10-5-6-20(16,17)8-10/h7,10H,2-6,8H2,1H3,(H,13,14)
InChIKeyHETXMHMDCYZEOP-UHFFFAOYSA-N
XLogP1.24
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040393
ethyl 3-[2-(cyclooctylamino)-1,3-thiazol-4-yl]propanoate
CID 103485947
ethyl 3-[2-[(3-methylcyclobutyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103488590
ethyl 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103485990
methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
ethyl 3-[2-[(2-propylcyclopropyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114112567
ethyl 3-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103488583
ethyl 3-[2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103485969
ethyl 2-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575639
ethyl 3-[2-[(2-methylcyclohexyl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103486514
3-(2-amino-1,3-thiazol-4-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110330131
ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 103486000

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate (CID 103485960) is ethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate is CCOC(=O)CCc1csc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of ethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is HETXMHMDCYZEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-2-18-11(15)4-3-9-7-19-12(13-9)14-10-5-6-20(16,17)8-10/h7,10H,2-6,8H2,1H3,(H,13,14).
What are the key properties of ethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate?
ethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 318.42 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 103485960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).