2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid

C25H18ClNO6S — CID 137120534

IUPAC2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccccc1
InChIInChI=1S/C25H18ClNO6S/c1-2-32-25(31)21-22(28)20(34-23(21)27-15-6-4-3-5-7-15)13-16-9-11-19(33-16)14-8-10-18(26)17(12-14)24(29)30/h3-13,28H,2H2,1H3,(H,29,30)/b20-13-,27-23-
InChIKeyAHPIPKRQNHYKGL-SLIQITBESA-N
MW495.94 g/mol
LogP6.49
Rot. Bonds6

About 2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 137120534) has the molecular formula C25H18ClNO6S and a molecular weight of 495.94 g/mol. Its IUPAC name is 2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID137120534
Molecular FormulaC25H18ClNO6S
Molecular Weight495.94 g/mol
Exact Mass495.05
IUPAC Name2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccccc1
InChIInChI=1S/C25H18ClNO6S/c1-2-32-25(31)21-22(28)20(34-23(21)27-15-6-4-3-5-7-15)13-16-9-11-19(33-16)14-8-10-18(26)17(12-14)24(29)30/h3-13,28H,2H2,1H3,(H,29,30)/b20-13-,27-23-
InChIKeyAHPIPKRQNHYKGL-SLIQITBESA-N
XLogP6.49
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.94
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120808
ethyl (5E)-4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135828087
ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027341
ethyl (5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170457
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
ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438760
ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 137130997
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 (5E)-2-benzoylimino-4-hydroxy-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate
CID 135748897
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid (CID 137120534) is 2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid is CCOC(=O)C1=C(O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccccc1.
What is the InChIKey of 2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is AHPIPKRQNHYKGL-SLIQITBESA-N. The full InChI is InChI=1S/C25H18ClNO6S/c1-2-32-25(31)21-22(28)20(34-23(21)27-15-6-4-3-5-7-15)13-16-9-11-19(33-16)14-8-10-18(26)17(12-14)24(29)30/h3-13,28H,2H2,1H3,(H,29,30)/b20-13-,27-23-.
What are the key properties of 2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 495.94 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 137120534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).