ethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate

C17H17Cl2NO4S — CID 135443794

IUPACethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate
SMILES[H]/N=C(C(=O)OCC)/C(C(=O)C1CC1)=C(\O)c1ccc(Cl)c(Cl)c1SC
InChIInChI=1S/C17H17Cl2NO4S/c1-3-24-17(23)13(20)11(14(21)8-4-5-8)15(22)9-6-7-10(18)12(19)16(9)25-2/h6-8,20,22H,3-5H2,1-2H3/b15-11+,20-13-
InChIKeyHPWPALBDTASNON-RYZFGFNCSA-N
MW402.30 g/mol
LogP4.55
Rot. Bonds7

About ethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate

ethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate (PubChem CID 135443794) has the molecular formula C17H17Cl2NO4S and a molecular weight of 402.30 g/mol. Its IUPAC name is ethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate
PubChem CID135443794
Molecular FormulaC17H17Cl2NO4S
Molecular Weight402.30 g/mol
Exact Mass401.03
IUPAC Nameethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate
SMILES[H]/N=C(C(=O)OCC)/C(C(=O)C1CC1)=C(\O)c1ccc(Cl)c(Cl)c1SC
InChIInChI=1S/C17H17Cl2NO4S/c1-3-24-17(23)13(20)11(14(21)8-4-5-8)15(22)9-6-7-10(18)12(19)16(9)25-2/h6-8,20,22H,3-5H2,1-2H3/b15-11+,20-13-
InChIKeyHPWPALBDTASNON-RYZFGFNCSA-N
XLogP4.55
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate
CID 154032861
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CID 54125024
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
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CID 54090777
ethyl (3Z)-3-hydrazinylidene-2-imino-3-phenylpropanoate
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ethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate
CID 146743636
ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate
CID 123568478
ethyl 3-(2-chlorophenyl)-2-(cyclohexyliminomethyl)-3-hydroxyprop-2-enoate
CID 136914906
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
ethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate
CID 91657310

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate?
The IUPAC name of ethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate (CID 135443794) is ethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate.
What is the SMILES notation for ethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate?
The canonical SMILES for ethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate is [H]/N=C(C(=O)OCC)/C(C(=O)C1CC1)=C(\O)c1ccc(Cl)c(Cl)c1SC.
What is the InChIKey of ethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate?
The InChIKey is HPWPALBDTASNON-RYZFGFNCSA-N. The full InChI is InChI=1S/C17H17Cl2NO4S/c1-3-24-17(23)13(20)11(14(21)8-4-5-8)15(22)9-6-7-10(18)12(19)16(9)25-2/h6-8,20,22H,3-5H2,1-2H3/b15-11+,20-13-.
What are the key properties of ethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate?
ethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate has a molecular weight of 402.30 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate is sourced from PubChem (CID 135443794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).