3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C20H16N2O3S2 — CID 2882966

IUPAC3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCC(=Cc1ccccc1)C=C1SC(=S)N(NC(=O)c2cccc(O)c2)C1=O
InChIInChI=1S/C20H16N2O3S2/c1-13(10-14-6-3-2-4-7-14)11-17-19(25)22(20(26)27-17)21-18(24)15-8-5-9-16(23)12-15/h2-12,23H,1H3,(H,21,24)
InChIKeyOMDGPBKEAHNZFQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.88
Rot. Bonds4

About 3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 2882966) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID2882966
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCC(=Cc1ccccc1)C=C1SC(=S)N(NC(=O)c2cccc(O)c2)C1=O
InChIInChI=1S/C20H16N2O3S2/c1-13(10-14-6-3-2-4-7-14)11-17-19(25)22(20(26)27-17)21-18(24)15-8-5-9-16(23)12-15/h2-12,23H,1H3,(H,21,24)
InChIKeyOMDGPBKEAHNZFQ-UHFFFAOYSA-N
XLogP3.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 1226071
N-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 2043111
N-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 2043114
N-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide
CID 18880339
N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide
CID 5170941
2-methyl-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3522345
N-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 1373148
N-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 27432021
3-hydroxy-N-[(5Z)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 27432031
N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 6236535
methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2770124
2-[4-[(Z)-[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861230

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 2882966) is 3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CC(=Cc1ccccc1)C=C1SC(=S)N(NC(=O)c2cccc(O)c2)C1=O.
What is the InChIKey of 3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is OMDGPBKEAHNZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-13(10-14-6-3-2-4-7-14)11-17-19(25)22(20(26)27-17)21-18(24)15-8-5-9-16(23)12-15/h2-12,23H,1H3,(H,21,24).
What are the key properties of 3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 396.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 2882966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).