N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide

C22H22N2O5S — CID 4894580

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCC(C)N1C(=O)SC(=Cc2ccc(C(=O)NCCc3ccc(O)c(O)c3)cc2)C1=O
InChIInChI=1S/C22H22N2O5S/c1-13(2)24-21(28)19(30-22(24)29)12-14-3-6-16(7-4-14)20(27)23-10-9-15-5-8-17(25)18(26)11-15/h3-8,11-13,25-26H,9-10H2,1-2H3,(H,23,27)
InChIKeyBCBPBFFESUQKJZ-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.52
Rot. Bonds6

About N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 4894580) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
PubChem CID4894580
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCC(C)N1C(=O)SC(=Cc2ccc(C(=O)NCCc3ccc(O)c(O)c3)cc2)C1=O
InChIInChI=1S/C22H22N2O5S/c1-13(2)24-21(28)19(30-22(24)29)12-14-3-6-16(7-4-14)20(27)23-10-9-15-5-8-17(25)18(26)11-15/h3-8,11-13,25-26H,9-10H2,1-2H3,(H,23,27)
InChIKeyBCBPBFFESUQKJZ-UHFFFAOYSA-N
XLogP3.52
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 6068547
N-[2-(4-hydroxyphenyl)ethyl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6226710
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
CID 4976143
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4893306
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4900142
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
CID 4972245
(2R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 92946553
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126031276
methyl 2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5225448
4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 78796564
4-ethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7839932

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 4894580) is N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide is CC(C)N1C(=O)SC(=Cc2ccc(C(=O)NCCc3ccc(O)c(O)c3)cc2)C1=O.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The InChIKey is BCBPBFFESUQKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-13(2)24-21(28)19(30-22(24)29)12-14-3-6-16(7-4-14)20(27)23-10-9-15-5-8-17(25)18(26)11-15/h3-8,11-13,25-26H,9-10H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 426.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 4894580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).