ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate

C14H20N2O6S2 — CID 56610228

IUPACethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate
SMILESCCOC(=O)C(=CS(C)(=O)=O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H20N2O6S2/c1-6-21-11(17)9(8-24(5,19)20)10-7-23-12(15-10)16-13(18)22-14(2,3)4/h7-8H,6H2,1-5H3,(H,15,16,18)
InChIKeyDEOKRBCLAHUBKB-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.44
Rot. Bonds5

About ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate

ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate (PubChem CID 56610228) has the molecular formula C14H20N2O6S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate
PubChem CID56610228
Molecular FormulaC14H20N2O6S2
Molecular Weight376.46 g/mol
Exact Mass376.08
IUPAC Nameethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate
SMILESCCOC(=O)C(=CS(C)(=O)=O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H20N2O6S2/c1-6-21-11(17)9(8-24(5,19)20)10-7-23-12(15-10)16-13(18)22-14(2,3)4/h7-8H,6H2,1-5H3,(H,15,16,18)
InChIKeyDEOKRBCLAHUBKB-UHFFFAOYSA-N
XLogP2.44
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate with MolForge

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Related Compounds

ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoate
CID 10381741
ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 139631297
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid
CID 10334852
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate
CID 19978748
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 (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate
CID 169435852
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid
CID 10042292
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 133058956
tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
CID 88680289
1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate
CID 139735139
ethyl 2-methoxyimino-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 142667304

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate?
The IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate (CID 56610228) is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate.
What is the SMILES notation for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate?
The canonical SMILES for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate is CCOC(=O)C(=CS(C)(=O)=O)c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate?
The InChIKey is DEOKRBCLAHUBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S2/c1-6-21-11(17)9(8-24(5,19)20)10-7-23-12(15-10)16-13(18)22-14(2,3)4/h7-8H,6H2,1-5H3,(H,15,16,18).
What are the key properties of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate?
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate has a molecular weight of 376.46 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate is sourced from PubChem (CID 56610228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).