ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate

C15H22N4O4S — CID 21269047

IUPACethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate
SMILESCCOC(=O)/C(=N\OCC(=O)N1CCCCCC1)c1csc(N)n1
InChIInChI=1S/C15H22N4O4S/c1-2-22-14(21)13(11-10-24-15(16)17-11)18-23-9-12(20)19-7-5-3-4-6-8-19/h10H,2-9H2,1H3,(H2,16,17)/b18-13-
InChIKeyBFWWKLSLUBXIKL-AQTBWJFISA-N
MW354.43 g/mol
LogP1.41
Rot. Bonds6

About ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate

ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate (PubChem CID 21269047) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate
PubChem CID21269047
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Nameethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate
SMILESCCOC(=O)/C(=N\OCC(=O)N1CCCCCC1)c1csc(N)n1
InChIInChI=1S/C15H22N4O4S/c1-2-22-14(21)13(11-10-24-15(16)17-11)18-23-9-12(20)19-7-5-3-4-6-8-19/h10H,2-9H2,1H3,(H2,16,17)/b18-13-
InChIKeyBFWWKLSLUBXIKL-AQTBWJFISA-N
XLogP1.41
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate
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ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentoxyiminoacetate
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ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
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[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate
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ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxycyclohexyl)oxyiminoacetate
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ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxycarbonyloxyiminoacetate
CID 86337585
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate
CID 54412970
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate
CID 88627821
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate?
The IUPAC name of ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate (CID 21269047) is ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate.
What is the SMILES notation for ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate?
The canonical SMILES for ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate is CCOC(=O)/C(=N\OCC(=O)N1CCCCCC1)c1csc(N)n1.
What is the InChIKey of ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate?
The InChIKey is BFWWKLSLUBXIKL-AQTBWJFISA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-2-22-14(21)13(11-10-24-15(16)17-11)18-23-9-12(20)19-7-5-3-4-6-8-19/h10H,2-9H2,1H3,(H2,16,17)/b18-13-.
What are the key properties of ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate?
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate has a molecular weight of 354.43 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate is sourced from PubChem (CID 21269047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).