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

C25H25NO8S — CID 135401474

IUPAC2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)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(OC)cc1
InChIInChI=1S/C25H25NO8S/c1-4-32-19-12-15(6-11-18(19)34-14-21(27)28)13-20-23(29)22(25(30)33-5-2)24(35-20)26-16-7-9-17(31-3)10-8-16/h6-13,29H,4-5,14H2,1-3H3,(H,27,28)/b20-13-,26-24-
InChIKeyIOGRHSDOIAVNKS-SNBOGDPUSA-N
MW499.54 g/mol
LogP4.75
Rot. Bonds10

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

2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 135401474) has the molecular formula C25H25NO8S and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
PubChem CID135401474
Molecular FormulaC25H25NO8S
Molecular Weight499.54 g/mol
Exact Mass499.13
IUPAC Name2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)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(OC)cc1
InChIInChI=1S/C25H25NO8S/c1-4-32-19-12-15(6-11-18(19)34-14-21(27)28)13-20-23(29)22(25(30)33-5-2)24(35-20)26-16-7-9-17(31-3)10-8-16/h6-13,29H,4-5,14H2,1-3H3,(H,27,28)/b20-13-,26-24-
InChIKeyIOGRHSDOIAVNKS-SNBOGDPUSA-N
XLogP4.75
TPSA123.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methoxyphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid (CID 135401474) is 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)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(OC)cc1.
What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is IOGRHSDOIAVNKS-SNBOGDPUSA-N. The full InChI is InChI=1S/C25H25NO8S/c1-4-32-19-12-15(6-11-18(19)34-14-21(27)28)13-20-23(29)22(25(30)33-5-2)24(35-20)26-16-7-9-17(31-3)10-8-16/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-methoxyphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 499.54 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methoxyphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 135401474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).