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

C12H18N2O4S2 — CID 107040393

IUPACmethyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C12H18N2O4S2/c1-18-11(15)5-4-9-7-19-12(13-9)14-10-3-2-6-20(16,17)8-10/h7,10H,2-6,8H2,1H3,(H,13,14)
InChIKeyJLYFNTDOAKFDGB-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.24
Rot. Bonds5

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

methyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate (PubChem CID 107040393) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate
PubChem CID107040393
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Namemethyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C12H18N2O4S2/c1-18-11(15)5-4-9-7-19-12(13-9)14-10-3-2-6-20(16,17)8-10/h7,10H,2-6,8H2,1H3,(H,13,14)
InChIKeyJLYFNTDOAKFDGB-UHFFFAOYSA-N
XLogP1.24
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
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

ethyl 3-[2-[(1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 103485960
methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
ethyl 3-[2-(cyclooctylamino)-1,3-thiazol-4-yl]propanoate
CID 103485947
methyl 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107039923
methyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040507
methyl 3-[2-(2-cyclobutylethylamino)-1,3-thiazol-4-yl]propanoate
CID 107040630
methyl 3-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040484
ethyl 3-[2-[(3-methylcyclobutyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103488590
methyl 3-[2-(oxan-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate
CID 107040089
methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate
CID 63910873
methyl 2-[2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]acetate
CID 80574702
3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486023

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate (CID 107040393) is methyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(NC2CCCS(=O)(=O)C2)n1.
What is the InChIKey of methyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is JLYFNTDOAKFDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-18-11(15)5-4-9-7-19-12(13-9)14-10-3-2-6-20(16,17)8-10/h7,10H,2-6,8H2,1H3,(H,13,14).
What are the key properties of methyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 318.42 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(1,1-dioxothian-3-yl)amino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).