2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid

C25H25NO7S — CID 135433290

IUPAC2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C25H25NO7S/c1-4-31-19-12-16(8-11-18(19)33-14-21(27)28)13-20-23(29)22(25(30)32-5-2)24(34-20)26-17-9-6-15(3)7-10-17/h6-13,29H,4-5,14H2,1-3H3,(H,27,28)/b20-13-,26-24-
InChIKeyUPWHFWBBIBVMQM-SNBOGDPUSA-N
MW483.54 g/mol
LogP5.05
Rot. Bonds9

About 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid

2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 135433290) has the molecular formula C25H25NO7S and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
PubChem CID135433290
Molecular FormulaC25H25NO7S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC Name2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C25H25NO7S/c1-4-31-19-12-16(8-11-18(19)33-14-21(27)28)13-20-23(29)22(25(30)32-5-2)24(34-20)26-17-9-6-15(3)7-10-17/h6-13,29H,4-5,14H2,1-3H3,(H,27,28)/b20-13-,26-24-
InChIKeyUPWHFWBBIBVMQM-SNBOGDPUSA-N
XLogP5.05
TPSA114.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid (CID 135433290) is 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)S/C1=N\c1ccc(C)cc1.
What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is UPWHFWBBIBVMQM-SNBOGDPUSA-N. The full InChI is InChI=1S/C25H25NO7S/c1-4-31-19-12-16(8-11-18(19)33-14-21(27)28)13-20-23(29)22(25(30)32-5-2)24(34-20)26-17-9-6-15(3)7-10-17/h6-13,29H,4-5,14H2,1-3H3,(H,27,28)/b20-13-,26-24-.
What are the key properties of 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 483.54 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 135433290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).