methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate

C12H18N2O2S3 — CID 107040642

IUPACmethyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCC2CSCCS2)n1
InChIInChI=1S/C12H18N2O2S3/c1-16-11(15)3-2-9-7-19-12(14-9)13-6-10-8-17-4-5-18-10/h7,10H,2-6,8H2,1H3,(H,13,14)
InChIKeyKJSCNXOVTSLPTR-UHFFFAOYSA-N
MW318.49 g/mol
LogP2.51
Rot. Bonds6

About methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate (PubChem CID 107040642) has the molecular formula C12H18N2O2S3 and a molecular weight of 318.49 g/mol. Its IUPAC name is methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate
PubChem CID107040642
Molecular FormulaC12H18N2O2S3
Molecular Weight318.49 g/mol
Exact Mass318.05
IUPAC Namemethyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NCC2CSCCS2)n1
InChIInChI=1S/C12H18N2O2S3/c1-16-11(15)3-2-9-7-19-12(14-9)13-6-10-8-17-4-5-18-10/h7,10H,2-6,8H2,1H3,(H,13,14)
InChIKeyKJSCNXOVTSLPTR-UHFFFAOYSA-N
XLogP2.51
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate (CID 107040642) is methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(NCC2CSCCS2)n1.
What is the InChIKey of methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate?
The InChIKey is KJSCNXOVTSLPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S3/c1-16-11(15)3-2-9-7-19-12(14-9)13-6-10-8-17-4-5-18-10/h7,10H,2-6,8H2,1H3,(H,13,14).
What are the key properties of methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate has a molecular weight of 318.49 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).