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

C16H16N2O5S3 — CID 56730807

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C16H16N2O5S3/c19-14(17-11-5-8-26(21,22)10-11)4-1-6-18-15(20)13(25-16(18)24)9-12-3-2-7-23-12/h2-3,5,7-9,11H,1,4,6,10H2,(H,17,19)/b13-9+
InChIKeyJVHLORLJLFCMDR-UKTHLTGXSA-N
MW412.51 g/mol
LogP1.69
Rot. Bonds6

About 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

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 (PubChem CID 56730807) has the molecular formula C16H16N2O5S3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID56730807
Molecular FormulaC16H16N2O5S3
Molecular Weight412.51 g/mol
Exact Mass412.02
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C16H16N2O5S3/c19-14(17-11-5-8-26(21,22)10-11)4-1-6-18-15(20)13(25-16(18)24)9-12-3-2-7-23-12/h2-3,5,7-9,11H,1,4,6,10H2,(H,17,19)/b13-9+
InChIKeyJVHLORLJLFCMDR-UKTHLTGXSA-N
XLogP1.69
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.69
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-[(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
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
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
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
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
10-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429325
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]propanehydrazide
CID 4759896
N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6204352
1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid
CID 4973020
N-(1,1-dioxothiolan-3-yl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylbutanamide
CID 4898164
2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1201117
5-(furan-2-ylmethylidene)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759920

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 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?
The InChIKey is JVHLORLJLFCMDR-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H16N2O5S3/c19-14(17-11-5-8-26(21,22)10-11)4-1-6-18-15(20)13(25-16(18)24)9-12-3-2-7-23-12/h2-3,5,7-9,11H,1,4,6,10H2,(H,17,19)/b13-9+.
What are the key properties of 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?
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 has a molecular weight of 412.51 g/mol, XLogP of 1.69, 6 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-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 56730807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).