ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate

C13H18N2O5S — CID 19978748

IUPACethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(NC(=O)OC(C)(C)CC)n1
InChIInChI=1S/C13H18N2O5S/c1-5-13(3,4)20-12(18)15-11-14-8(7-21-11)9(16)10(17)19-6-2/h7H,5-6H2,1-4H3,(H,14,15,18)
InChIKeyVJNVIPBXFCGLJH-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.63
Rot. Bonds6

About ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate

ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate (PubChem CID 19978748) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate
PubChem CID19978748
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Nameethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(NC(=O)OC(C)(C)CC)n1
InChIInChI=1S/C13H18N2O5S/c1-5-13(3,4)20-12(18)15-11-14-8(7-21-11)9(16)10(17)19-6-2/h7H,5-6H2,1-4H3,(H,14,15,18)
InChIKeyVJNVIPBXFCGLJH-UHFFFAOYSA-N
XLogP2.63
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 139631297
ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoate
CID 10381741
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate
CID 56610228
ethyl 2-[2-[(2,6-dimethylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 15053505
4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane
CID 160570563
ethyl 2-[2-[3-(4-methylphenyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 2444838
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 139694501
ethyl 2-[2-[(3,4-dichlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 15053496
2-methylbutan-2-yl N-(1,3,4-thiadiazol-2-yl)carbamate
CID 20501574
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
CID 144983982
ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-oxoacetate
CID 138673871

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate (CID 19978748) is ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate is CCOC(=O)C(=O)c1csc(NC(=O)OC(C)(C)CC)n1.
What is the InChIKey of ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate?
The InChIKey is VJNVIPBXFCGLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-5-13(3,4)20-12(18)15-11-14-8(7-21-11)9(16)10(17)19-6-2/h7H,5-6H2,1-4H3,(H,14,15,18).
What are the key properties of ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate?
ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate has a molecular weight of 314.36 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate is sourced from PubChem (CID 19978748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).