1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate

C14H20N2O6S — CID 139735139

IUPAC1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OC)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H20N2O6S/c1-6-21-11(18)9(10(17)20-5)8-7-23-12(15-8)16-13(19)22-14(2,3)4/h7,9H,6H2,1-5H3,(H,15,16,19)
InChIKeyXBLNYSKTFAEYRS-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.31
Rot. Bonds5

About 1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate

1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate (PubChem CID 139735139) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate
PubChem CID139735139
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OC)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H20N2O6S/c1-6-21-11(18)9(10(17)20-5)8-7-23-12(15-8)16-13(19)22-14(2,3)4/h7,9H,6H2,1-5H3,(H,15,16,19)
InChIKeyXBLNYSKTFAEYRS-UHFFFAOYSA-N
XLogP2.31
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
CID 65142790
ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate
CID 10028874
ethyl N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]carbamate
CID 64556710
ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 135388936
tert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate
CID 91224760
ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 141182671
ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 139631297
(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid
CID 175674599
ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoate
CID 10381741
methyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
CID 58913263
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate
CID 87839043
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate
CID 56610228

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate (CID 139735139) is 1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate is CCOC(=O)C(C(=O)OC)c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate?
The InChIKey is XBLNYSKTFAEYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-6-21-11(18)9(10(17)20-5)8-7-23-12(15-8)16-13(19)22-14(2,3)4/h7,9H,6H2,1-5H3,(H,15,16,19).
What are the key properties of 1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate?
1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate has a molecular weight of 344.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate is sourced from PubChem (CID 139735139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).