4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide

C16H18N2O4S3 — CID 51825077

IUPAC4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@@H]1CSC[C@H]1O
InChIInChI=1S/C16H18N2O4S3/c19-12-9-24-8-11(12)17-14(20)4-1-5-18-15(21)13(25-16(18)23)7-10-3-2-6-22-10/h2-3,6-7,11-12,19H,1,4-5,8-9H2,(H,17,20)/b13-7-/t11-,12-/m1/s1
InChIKeyGGHUQXUPSZNOTA-YZDJHDEESA-N
MW398.53 g/mol
LogP1.85
Rot. Bonds6

About 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide

4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide (PubChem CID 51825077) has the molecular formula C16H18N2O4S3 and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide.

Molecular Properties

Compound Name4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide
PubChem CID51825077
Molecular FormulaC16H18N2O4S3
Molecular Weight398.53 g/mol
Exact Mass398.04
IUPAC Name4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@@H]1CSC[C@H]1O
InChIInChI=1S/C16H18N2O4S3/c19-12-9-24-8-11(12)17-14(20)4-1-5-18-15(21)13(25-16(18)23)7-10-3-2-6-22-10/h2-3,6-7,11-12,19H,1,4-5,8-9H2,(H,17,20)/b13-7-/t11-,12-/m1/s1
InChIKeyGGHUQXUPSZNOTA-YZDJHDEESA-N
XLogP1.85
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 51.85
H-Bond Donors ≤ 52
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

2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-hydroxythiolan-3-yl)acetamide
CID 45369573
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
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
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
10-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429325
3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide
CID 94545387
5-(furan-2-ylmethylidene)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759920
4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide
CID 6204306
4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide
CID 4759901
4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide
CID 6204303
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

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide?
The IUPAC name of 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) is 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide.
What is the SMILES notation for 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide?
The canonical SMILES for 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide is O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@@H]1CSC[C@H]1O.
What is the InChIKey of 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide?
The InChIKey is GGHUQXUPSZNOTA-YZDJHDEESA-N. The full InChI is InChI=1S/C16H18N2O4S3/c19-12-9-24-8-11(12)17-14(20)4-1-5-18-15(21)13(25-16(18)23)7-10-3-2-6-22-10/h2-3,6-7,11-12,19H,1,4-5,8-9H2,(H,17,20)/b13-7-/t11-,12-/m1/s1.
What are the key properties of 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide?
4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide has a molecular weight of 398.53 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide is sourced from PubChem (CID 51825077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).