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

C18H18N2O5S2 — CID 4893306

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCC(C)N1C(=O)SC(=Cc2ccc(C(=O)NC3C=CS(=O)(=O)C3)cc2)C1=O
InChIInChI=1S/C18H18N2O5S2/c1-11(2)20-17(22)15(26-18(20)23)9-12-3-5-13(6-4-12)16(21)19-14-7-8-27(24,25)10-14/h3-9,11,14H,10H2,1-2H3,(H,19,21)
InChIKeyMAYGCXHBRHTUMJ-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.17
Rot. Bonds4

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

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 4893306) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
PubChem CID4893306
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCC(C)N1C(=O)SC(=Cc2ccc(C(=O)NC3C=CS(=O)(=O)C3)cc2)C1=O
InChIInChI=1S/C18H18N2O5S2/c1-11(2)20-17(22)15(26-18(20)23)9-12-3-5-13(6-4-12)16(21)19-14-7-8-27(24,25)10-14/h3-9,11,14H,10H2,1-2H3,(H,19,21)
InChIKeyMAYGCXHBRHTUMJ-UHFFFAOYSA-N
XLogP2.17
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4894580
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 6226060
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4970367
(2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
CID 51834073
N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4900548
5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 4900204
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 4901456
4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6342625
methyl 2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3937394
4-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6109825
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 6225276

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The IUPAC name of 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) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide is CC(C)N1C(=O)SC(=Cc2ccc(C(=O)NC3C=CS(=O)(=O)C3)cc2)C1=O.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The InChIKey is MAYGCXHBRHTUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-11(2)20-17(22)15(26-18(20)23)9-12-3-5-13(6-4-12)16(21)19-14-7-8-27(24,25)10-14/h3-9,11,14H,10H2,1-2H3,(H,19,21).
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 406.49 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 4893306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).