2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide

C21H17N3O5S2 — CID 6526481

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide
SMILESCC(C(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H17N3O5S2/c1-12(24-18(26)14-6-2-3-7-15(14)19(24)27)17(25)22-8-9-23-20(28)16(31-21(23)29)11-13-5-4-10-30-13/h2-7,10-12H,8-9H2,1H3,(H,22,25)/b16-11-
InChIKeyLYEATQFXVRIGQA-WJDWOHSUSA-N
MW455.52 g/mol
LogP2.59
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide

2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide (PubChem CID 6526481) has the molecular formula C21H17N3O5S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide
PubChem CID6526481
Molecular FormulaC21H17N3O5S2
Molecular Weight455.52 g/mol
Exact Mass455.06
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide
SMILESCC(C(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H17N3O5S2/c1-12(24-18(26)14-6-2-3-7-15(14)19(24)27)17(25)22-8-9-23-20(28)16(31-21(23)29)11-13-5-4-10-30-13/h2-7,10-12H,8-9H2,1H3,(H,22,25)/b16-11-
InChIKeyLYEATQFXVRIGQA-WJDWOHSUSA-N
XLogP2.59
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9b-(2-Thienyl)-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-one
CID 455079
(2R)-2-[(3S,4R)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 73345835
N-[2-(dimethylamino)-2-phenylethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786487
(3R)-N-(2-methylpropyl)-5-oxo-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 17577040
N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]thiophene-2-carboxamide
CID 18107541
3-Oxo-2-propyl-N-[1-(thiophen-2-YL)ethyl]-2,3-dihydro-1H-isoindole-4-carboxamide
CID 9551005
N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thien-2-ylmethyl)isoindoline-1-carboxamide
CID 3558177
2-acetyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 53262031
2-methyl-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide
CID 1436831
4-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 2447993
2-(1,3-dioxoisoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4882044
(2R)-3-(benzylthio)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 16187999

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide (CID 6526481) is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide is CC(C(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide?
The InChIKey is LYEATQFXVRIGQA-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H17N3O5S2/c1-12(24-18(26)14-6-2-3-7-15(14)19(24)27)17(25)22-8-9-23-20(28)16(31-21(23)29)11-13-5-4-10-30-13/h2-7,10-12H,8-9H2,1H3,(H,22,25)/b16-11-.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide?
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide has a molecular weight of 455.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide is sourced from PubChem (CID 6526481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).