methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate

C13H17N3O6S — CID 11013321

IUPACmethyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)/C(=N\OC(C)=O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H17N3O6S/c1-7(17)22-16-9(10(18)20-5)8-6-23-11(14-8)15-12(19)21-13(2,3)4/h6H,1-5H3,(H,14,15,19)/b16-9-
InChIKeyGOQVIXMUUJBKSY-SXGWCWSVSA-N
MW343.36 g/mol
LogP1.93
Rot. Bonds4

About methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate

methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 11013321) has the molecular formula C13H17N3O6S and a molecular weight of 343.36 g/mol. Its IUPAC name is methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
PubChem CID11013321
Molecular FormulaC13H17N3O6S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Namemethyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)/C(=N\OC(C)=O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H17N3O6S/c1-7(17)22-16-9(10(18)20-5)8-6-23-11(14-8)15-12(19)21-13(2,3)4/h6H,1-5H3,(H,14,15,19)/b16-9-
InChIKeyGOQVIXMUUJBKSY-SXGWCWSVSA-N
XLogP1.93
TPSA116.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 19067212
tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 142637269
methyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 54179551
2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 90693174
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 133058956
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 139694501
3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid
CID 154331598
tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate
CID 155179392
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
ethyl 2-methoxyimino-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 142667304
tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
CID 88680289
tert-butyl 2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]propanoate
CID 142637276

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate (CID 11013321) is methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate is COC(=O)/C(=N\OC(C)=O)c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is GOQVIXMUUJBKSY-SXGWCWSVSA-N. The full InChI is InChI=1S/C13H17N3O6S/c1-7(17)22-16-9(10(18)20-5)8-6-23-11(14-8)15-12(19)21-13(2,3)4/h6H,1-5H3,(H,14,15,19)/b16-9-.
What are the key properties of methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate?
methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 343.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 11013321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).