N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide

C19H16N2O5S2 — CID 16601710

IUPACN-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide
SMILESCc1ccoc1C(=O)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S
InChIInChI=1S/C19H16N2O5S2/c1-11-4-7-24-16(11)17(22)20-5-6-21-18(23)15(28-19(21)27)9-12-2-3-13-14(8-12)26-10-25-13/h2-4,7-9H,5-6,10H2,1H3,(H,20,22)/b15-9+
InChIKeyWVACUJFDGNABHK-OQLLNIDSSA-N
MW416.48 g/mol
LogP2.95
Rot. Bonds5

About N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide

N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide (PubChem CID 16601710) has the molecular formula C19H16N2O5S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide
PubChem CID16601710
Molecular FormulaC19H16N2O5S2
Molecular Weight416.48 g/mol
Exact Mass416.05
IUPAC NameN-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide
SMILESCc1ccoc1C(=O)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S
InChIInChI=1S/C19H16N2O5S2/c1-11-4-7-24-16(11)17(22)20-5-6-21-18(23)15(28-19(21)27)9-12-2-3-13-14(8-12)26-10-25-13/h2-4,7-9H,5-6,10H2,1H3,(H,20,22)/b15-9+
InChIKeyWVACUJFDGNABHK-OQLLNIDSSA-N
XLogP2.95
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.95
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-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 17484124
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-phenoxyacetamide
CID 16601667
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4,5-trimethylfuran-3-carboxamide
CID 38352248
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-(4-cyanophenoxy)acetamide
CID 16601677
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 53441166
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 42936595
4-acetyl-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 24537869
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4,6-dimethyl-1H-indole-2-carboxamide
CID 46569595
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-difluorobenzamide
CID 26211044

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide (CID 16601710) is N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide is Cc1ccoc1C(=O)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S.
What is the InChIKey of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide?
The InChIKey is WVACUJFDGNABHK-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H16N2O5S2/c1-11-4-7-24-16(11)17(22)20-5-6-21-18(23)15(28-19(21)27)9-12-2-3-13-14(8-12)26-10-25-13/h2-4,7-9H,5-6,10H2,1H3,(H,20,22)/b15-9+.
What are the key properties of N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide?
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 16601710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).