N-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide

C24H18N2O5S — CID 46910446

IUPACN-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
SMILESO=C(NN1C(=O)/C(=C\c2ccccc2)SC1c1ccc2c(c1)OCO2)c1ccccc1O
InChIInChI=1S/C24H18N2O5S/c27-18-9-5-4-8-17(18)22(28)25-26-23(29)21(12-15-6-2-1-3-7-15)32-24(26)16-10-11-19-20(13-16)31-14-30-19/h1-13,24,27H,14H2,(H,25,28)/b21-12+
InChIKeyUSUKRNYDQLKDRX-CIAFOILYSA-N
MW446.48 g/mol
LogP4.08
Rot. Bonds4

About N-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide

N-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide (PubChem CID 46910446) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
PubChem CID46910446
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC NameN-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
SMILESO=C(NN1C(=O)/C(=C\c2ccccc2)SC1c1ccc2c(c1)OCO2)c1ccccc1O
InChIInChI=1S/C24H18N2O5S/c27-18-9-5-4-8-17(18)22(28)25-26-23(29)21(12-15-6-2-1-3-7-15)32-24(26)16-10-11-19-20(13-16)31-14-30-19/h1-13,24,27H,14H2,(H,25,28)/b21-12+
InChIKeyUSUKRNYDQLKDRX-CIAFOILYSA-N
XLogP4.08
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5E)-5-benzylidene-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 46910447
N-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 10453346
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
2-(1,3-benzodioxol-5-yl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 5114817
[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]-phenylmethanone
CID 815703
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4227729
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071371
(2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine
CID 1026072
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 94919298
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 17484124
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11256278

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide (CID 46910446) is N-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide is O=C(NN1C(=O)/C(=C\c2ccccc2)SC1c1ccc2c(c1)OCO2)c1ccccc1O.
What is the InChIKey of N-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide?
The InChIKey is USUKRNYDQLKDRX-CIAFOILYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c27-18-9-5-4-8-17(18)22(28)25-26-23(29)21(12-15-6-2-1-3-7-15)32-24(26)16-10-11-19-20(13-16)31-14-30-19/h1-13,24,27H,14H2,(H,25,28)/b21-12+.
What are the key properties of N-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide?
N-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide has a molecular weight of 446.48 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-2-(1,3-benzodioxol-5-yl)-5-benzylidene-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide is sourced from PubChem (CID 46910446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).