N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C17H18N2O5S3 — CID 4871019

IUPACN-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCC(C(=O)NC1CCS(=O)(=O)C1)N1C(=O)C(=CC=Cc2ccco2)SC1=S
InChIInChI=1S/C17H18N2O5S3/c1-11(15(20)18-12-7-9-27(22,23)10-12)19-16(21)14(26-17(19)25)6-2-4-13-5-3-8-24-13/h2-6,8,11-12H,7,9-10H2,1H3,(H,18,20)
InChIKeyKKKZUNSXXJPBRO-UHFFFAOYSA-N
MW426.54 g/mol
LogP1.73
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4871019) has the molecular formula C17H18N2O5S3 and a molecular weight of 426.54 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID4871019
Molecular FormulaC17H18N2O5S3
Molecular Weight426.54 g/mol
Exact Mass426.04
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCC(C(=O)NC1CCS(=O)(=O)C1)N1C(=O)C(=CC=Cc2ccco2)SC1=S
InChIInChI=1S/C17H18N2O5S3/c1-11(15(20)18-12-7-9-27(22,23)10-12)19-16(21)14(26-17(19)25)6-2-4-13-5-3-8-24-13/h2-6,8,11-12H,7,9-10H2,1H3,(H,18,20)
InChIKeyKKKZUNSXXJPBRO-UHFFFAOYSA-N
XLogP1.73
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide
CID 94545213
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide
CID 92945920
2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 6289793
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4901084
(2R)-2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 34552867
N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 92946682
(2R)-2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656566
N-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarboxamide
CID 6388330
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 51841937
N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide
CID 4762551
N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4901335
ethyl (2S)-2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126023175

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 4871019) is N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is CC(C(=O)NC1CCS(=O)(=O)C1)N1C(=O)C(=CC=Cc2ccco2)SC1=S.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is KKKZUNSXXJPBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S3/c1-11(15(20)18-12-7-9-27(22,23)10-12)19-16(21)14(26-17(19)25)6-2-4-13-5-3-8-24-13/h2-6,8,11-12H,7,9-10H2,1H3,(H,18,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 426.54 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4871019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).