ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate

C16H23N3O7S — CID 139694501

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)C(=NOC(=O)OC(C)(C)C)c1csc(NC(=O)OC(C)C)n1
InChIInChI=1S/C16H23N3O7S/c1-7-23-12(20)11(19-26-15(22)25-16(4,5)6)10-8-27-13(17-10)18-14(21)24-9(2)3/h8-9H,7H2,1-6H3,(H,17,18,21)
InChIKeyQNSFHBXOVXUWOU-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 139694501) has the molecular formula C16H23N3O7S and a molecular weight of 401.44 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate
PubChem CID139694501
Molecular FormulaC16H23N3O7S
Molecular Weight401.44 g/mol
Exact Mass401.13
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)C(=NOC(=O)OC(C)(C)C)c1csc(NC(=O)OC(C)C)n1
InChIInChI=1S/C16H23N3O7S/c1-7-23-12(20)11(19-26-15(22)25-16(4,5)6)10-8-27-13(17-10)18-14(21)24-9(2)3/h8-9H,7H2,1-6H3,(H,17,18,21)
InChIKeyQNSFHBXOVXUWOU-UHFFFAOYSA-N
XLogP3.32
TPSA125.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate
CID 139907960
ethyl 2-methoxyimino-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 142667304
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxycarbonyloxyiminoacetate
CID 86337585
methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 11013321
ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoate
CID 10381741
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 133058956
ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate
CID 19978748
ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 139631297
ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 142485312
tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 142637269
ethyl 2-methoxyimino-2-[2-[(3-methoxy-2-oxopropanoyl)amino]-1,3-thiazol-4-yl]acetate
CID 139755450

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate (CID 139694501) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)C(=NOC(=O)OC(C)(C)C)c1csc(NC(=O)OC(C)C)n1.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is QNSFHBXOVXUWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O7S/c1-7-23-12(20)11(19-26-15(22)25-16(4,5)6)10-8-27-13(17-10)18-14(21)24-9(2)3/h8-9H,7H2,1-6H3,(H,17,18,21).
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 401.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 139694501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).