N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C18H18N2O5S3 — CID 4893457

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)C(=CC=Cc2ccco2)SC1=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C18H18N2O5S3/c21-16(19-13-8-11-28(23,24)12-13)7-2-9-20-17(22)15(27-18(20)26)6-1-4-14-5-3-10-25-14/h1,3-6,8,10-11,13H,2,7,9,12H2,(H,19,21)
InChIKeyMAVWEJDUOFGKAA-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.24
Rot. Bonds7

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

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 4893457) has the molecular formula C18H18N2O5S3 and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID4893457
Molecular FormulaC18H18N2O5S3
Molecular Weight438.55 g/mol
Exact Mass438.04
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)C(=CC=Cc2ccco2)SC1=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C18H18N2O5S3/c21-16(19-13-8-11-28(23,24)12-13)7-2-9-20-17(22)15(27-18(20)26)6-1-4-14-5-3-10-25-14/h1,3-6,8,10-11,13H,2,7,9,12H2,(H,19,21)
InChIKeyMAVWEJDUOFGKAA-UHFFFAOYSA-N
XLogP2.24
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.24
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

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 56730807
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 51664533
6-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3723763
3-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6378215
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
3-[(5E)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
CID 51664264
3-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 4895549
4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide
CID 51825077
5-[3-(furan-2-yl)prop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5051464
3-(furan-2-ylmethyl)-5-[3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1318685
5-[3-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 4974401
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-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 4893457) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is O=C(CCCN1C(=O)C(=CC=Cc2ccco2)SC1=S)NC1C=CS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is MAVWEJDUOFGKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S3/c21-16(19-13-8-11-28(23,24)12-13)7-2-9-20-17(22)15(27-18(20)26)6-1-4-14-5-3-10-25-14/h1,3-6,8,10-11,13H,2,7,9,12H2,(H,19,21).
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 438.55 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 4893457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).