ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C24H17ClN2O6S — CID 137120808

IUPACethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S/C1=N\c1ccccc1
InChIInChI=1S/C24H17ClN2O6S/c1-2-32-24(29)21-22(28)20(34-23(21)26-14-6-4-3-5-7-14)13-16-9-11-19(33-16)17-12-15(27(30)31)8-10-18(17)25/h3-13,28H,2H2,1H3/b20-13-,26-23-
InChIKeyPSIBCLBKYVUAKR-MKIIFEJHSA-N
MW496.93 g/mol
LogP6.70
Rot. Bonds6

About ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137120808) has the molecular formula C24H17ClN2O6S and a molecular weight of 496.93 g/mol. Its IUPAC name is ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID137120808
Molecular FormulaC24H17ClN2O6S
Molecular Weight496.93 g/mol
Exact Mass496.05
IUPAC Nameethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S/C1=N\c1ccccc1
InChIInChI=1S/C24H17ClN2O6S/c1-2-32-24(29)21-22(28)20(34-23(21)26-14-6-4-3-5-7-14)13-16-9-11-19(33-16)17-12-15(27(30)31)8-10-18(17)25/h3-13,28H,2H2,1H3/b20-13-,26-23-
InChIKeyPSIBCLBKYVUAKR-MKIIFEJHSA-N
XLogP6.70
TPSA115.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.93
LogP ≤ 56.70
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)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135436922
ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135675086
2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 137120534
ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135447166
ethyl (5E)-4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135828087
ethyl (5E)-2-benzoylimino-4-hydroxy-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate
CID 135748897
ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135408133
ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate
CID 137170817
ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438760
ethyl (5Z)-5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135492239
ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135924753
ethyl 4-hydroxy-5-[(4-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135420250

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137120808) is ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is PSIBCLBKYVUAKR-MKIIFEJHSA-N. The full InChI is InChI=1S/C24H17ClN2O6S/c1-2-32-24(29)21-22(28)20(34-23(21)26-14-6-4-3-5-7-14)13-16-9-11-19(33-16)17-12-15(27(30)31)8-10-18(17)25/h3-13,28H,2H2,1H3/b20-13-,26-23-.
What are the key properties of ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 496.93 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137120808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).