ethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate

C24H21ClN2O7S — CID 137027340

IUPACethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)S/C1=N\C(=O)CC
InChIInChI=1S/C24H21ClN2O7S/c1-3-20(28)26-23-21(24(30)33-4-2)22(29)19(35-23)12-14-8-9-18(17(25)11-14)34-13-15-6-5-7-16(10-15)27(31)32/h5-12,29H,3-4,13H2,1-2H3/b19-12-,26-23-
InChIKeyBOSMXPGLWRZMSX-QJLDTMHYSA-N
MW516.96 g/mol
LogP5.63
Rot. Bonds8

About ethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (PubChem CID 137027340) has the molecular formula C24H21ClN2O7S and a molecular weight of 516.96 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
PubChem CID137027340
Molecular FormulaC24H21ClN2O7S
Molecular Weight516.96 g/mol
Exact Mass516.08
IUPAC Nameethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)S/C1=N\C(=O)CC
InChIInChI=1S/C24H21ClN2O7S/c1-3-20(28)26-23-21(24(30)33-4-2)22(29)19(35-23)12-14-8-9-18(17(25)11-14)34-13-15-6-5-7-16(10-15)27(31)32/h5-12,29H,3-4,13H2,1-2H3/b19-12-,26-23-
InChIKeyBOSMXPGLWRZMSX-QJLDTMHYSA-N
XLogP5.63
TPSA128.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137027379
ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137171048
ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027057
ethyl (5Z)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085569
ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027458
ethyl (5Z)-5-[[3-chloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121053
ethyl (5Z)-5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085947
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170507
ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137085565
ethyl (5Z)-2-butanoylimino-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027185
ethyl (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027222
ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137086142

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (CID 137027340) is ethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)S/C1=N\C(=O)CC.
What is the InChIKey of ethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The InChIKey is BOSMXPGLWRZMSX-QJLDTMHYSA-N. The full InChI is InChI=1S/C24H21ClN2O7S/c1-3-20(28)26-23-21(24(30)33-4-2)22(29)19(35-23)12-14-8-9-18(17(25)11-14)34-13-15-6-5-7-16(10-15)27(31)32/h5-12,29H,3-4,13H2,1-2H3/b19-12-,26-23-.
What are the key properties of ethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate has a molecular weight of 516.96 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is sourced from PubChem (CID 137027340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).