methyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate

C14H20N2O3S2 — CID 80997935

IUPACmethyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate
SMILESCOC(=O)CCCc1csc(NC(=O)C2(C)CCCS2)n1
InChIInChI=1S/C14H20N2O3S2/c1-14(7-4-8-21-14)12(18)16-13-15-10(9-20-13)5-3-6-11(17)19-2/h9H,3-8H2,1-2H3,(H,15,16,18)
InChIKeyVGDGNSZMNAHGNX-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.86
Rot. Bonds6

About methyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate

methyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate (PubChem CID 80997935) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is methyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate
PubChem CID80997935
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Namemethyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate
SMILESCOC(=O)CCCc1csc(NC(=O)C2(C)CCCS2)n1
InChIInChI=1S/C14H20N2O3S2/c1-14(7-4-8-21-14)12(18)16-13-15-10(9-20-13)5-3-6-11(17)19-2/h9H,3-8H2,1-2H3,(H,15,16,18)
InChIKeyVGDGNSZMNAHGNX-UHFFFAOYSA-N
XLogP2.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate with MolForge

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Related Compounds

methyl 4-[2-(3-methoxypropylsulfonylamino)-1,3-thiazol-4-yl]butanoate
CID 80655416
methyl 3-[2-[(2,2-dimethylcyclopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040507
ethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103488228
methyl 3-[2-[(2,3-dimethyloxolan-3-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 114096870
4-[2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656217
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
methyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoate
CID 80655207
methyl 4-[2-(1H-pyrazol-5-ylsulfonylamino)-1,3-thiazol-4-yl]butanoate
CID 102693711
methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
ethyl 2-[2-[(1-methylcyclopentanecarbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 78909599
4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122087221
methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107039847

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate?
The IUPAC name of methyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate (CID 80997935) is methyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate.
What is the SMILES notation for methyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate?
The canonical SMILES for methyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate is COC(=O)CCCc1csc(NC(=O)C2(C)CCCS2)n1.
What is the InChIKey of methyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate?
The InChIKey is VGDGNSZMNAHGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-14(7-4-8-21-14)12(18)16-13-15-10(9-20-13)5-3-6-11(17)19-2/h9H,3-8H2,1-2H3,(H,15,16,18).
What are the key properties of methyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate?
methyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate has a molecular weight of 328.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-methylthiolane-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoate is sourced from PubChem (CID 80997935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).