N-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide

C25H22N2O6S — CID 6435574

IUPACN-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
SMILESCOc1ccc(C2S/C(=C\c3ccccc3O)C(=O)N2NC(=O)c2ccccc2O)cc1OC
InChIInChI=1S/C25H22N2O6S/c1-32-20-12-11-16(13-21(20)33-2)25-27(26-23(30)17-8-4-6-10-19(17)29)24(31)22(34-25)14-15-7-3-5-9-18(15)28/h3-14,25,28-29H,1-2H3,(H,26,30)/b22-14-
InChIKeyJAWWHTSHJDFXCA-HMAPJEAMSA-N
MW478.53 g/mol
LogP4.08
Rot. Bonds6

About N-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide

N-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide (PubChem CID 6435574) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
PubChem CID6435574
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC NameN-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
SMILESCOc1ccc(C2S/C(=C\c3ccccc3O)C(=O)N2NC(=O)c2ccccc2O)cc1OC
InChIInChI=1S/C25H22N2O6S/c1-32-20-12-11-16(13-21(20)33-2)25-27(26-23(30)17-8-4-6-10-19(17)29)24(31)22(34-25)14-15-7-3-5-9-18(15)28/h3-14,25,28-29H,1-2H3,(H,26,30)/b22-14-
InChIKeyJAWWHTSHJDFXCA-HMAPJEAMSA-N
XLogP4.08
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide (CID 6435574) is N-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide is COc1ccc(C2S/C(=C\c3ccccc3O)C(=O)N2NC(=O)c2ccccc2O)cc1OC.
What is the InChIKey of N-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide?
The InChIKey is JAWWHTSHJDFXCA-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-32-20-12-11-16(13-21(20)33-2)25-27(26-23(30)17-8-4-6-10-19(17)29)24(31)22(34-25)14-15-7-3-5-9-18(15)28/h3-14,25,28-29H,1-2H3,(H,26,30)/b22-14-.
What are the key properties of N-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide?
N-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide has a molecular weight of 478.53 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-2-(3,4-dimethoxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide is sourced from PubChem (CID 6435574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).