methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate

C12H20N2O5S2 — CID 80655416

IUPACmethyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate
SMILESCOCCCS(=O)(=O)Nc1nc(CCCC(=O)OC)cs1
InChIInChI=1S/C12H20N2O5S2/c1-18-7-4-8-21(16,17)14-12-13-10(9-20-12)5-3-6-11(15)19-2/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyAXJXREMSWOUNKS-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.42
Rot. Bonds10

About methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate

methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate (PubChem CID 80655416) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate
PubChem CID80655416
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Namemethyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate
SMILESCOCCCS(=O)(=O)Nc1nc(CCCC(=O)OC)cs1
InChIInChI=1S/C12H20N2O5S2/c1-18-7-4-8-21(16,17)14-12-13-10(9-20-12)5-3-6-11(15)19-2/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyAXJXREMSWOUNKS-UHFFFAOYSA-N
XLogP1.42
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(2-methoxyethylsulfonylamino)-1,3-thiazol-4-yl]acetate
CID 55014446
methyl 4-[2-(1H-pyrazol-5-ylsulfonylamino)-1,3-thiazol-4-yl]butanoate
CID 102693711
methyl 3-[2-(2-methoxyethyl)-1,3-thiazol-4-yl]propanoate
CID 107039799
methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107039847
4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655638
methyl 3-[2-(1-methoxypropan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107039879
methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate
CID 106331944
4-[2-(cyanomethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655446
methyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate
CID 80997935
methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate
CID 106331960
methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114162847

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
The IUPAC name of methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate (CID 80655416) is methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate.
What is the SMILES notation for methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
The canonical SMILES for methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate is COCCCS(=O)(=O)Nc1nc(CCCC(=O)OC)cs1.
What is the InChIKey of methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
The InChIKey is AXJXREMSWOUNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c1-18-7-4-8-21(16,17)14-12-13-10(9-20-12)5-3-6-11(15)19-2/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate has a molecular weight of 336.44 g/mol, XLogP of 1.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate is sourced from PubChem (CID 80655416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).