(3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione

C21H11NO6S2 — CID 5467745

IUPAC(3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione
SMILESO=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S
InChIInChI=1S/C21H11NO6S2/c23-18-12-3-1-2-4-14(12)28-20(25)13(18)9-22-19(24)17(30-21(22)29)8-11-5-6-15-16(7-11)27-10-26-15/h1-9H,10H2/b13-9-,17-8?
InChIKeySMWXVSXJSFPHNB-VTPQVJFRSA-N
MW437.45 g/mol
LogP3.30
Rot. Bonds2

About (3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione

(3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione (PubChem CID 5467745) has the molecular formula C21H11NO6S2 and a molecular weight of 437.45 g/mol. Its IUPAC name is (3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione
PubChem CID5467745
Molecular FormulaC21H11NO6S2
Molecular Weight437.45 g/mol
Exact Mass437.00
IUPAC Name(3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione
SMILESO=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S
InChIInChI=1S/C21H11NO6S2/c23-18-12-3-1-2-4-14(12)28-20(25)13(18)9-22-19(24)17(30-21(22)29)8-11-5-6-15-16(7-11)27-10-26-15/h1-9H,10H2/b13-9-,17-8?
InChIKeySMWXVSXJSFPHNB-VTPQVJFRSA-N
XLogP3.30
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione with MolForge

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Related Compounds

(3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione
CID 50987675
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-1-benzofuran-3-one
CID 14547034
5-(1,3-benzodioxol-5-ylmethylidene)-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4577164
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167
5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350731
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838995
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 53441166
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4227729
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1275129
5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354707
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2063654

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione?
The IUPAC name of (3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione (CID 5467745) is (3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione.
What is the SMILES notation for (3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione?
The canonical SMILES for (3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione is O=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S.
What is the InChIKey of (3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione?
The InChIKey is SMWXVSXJSFPHNB-VTPQVJFRSA-N. The full InChI is InChI=1S/C21H11NO6S2/c23-18-12-3-1-2-4-14(12)28-20(25)13(18)9-22-19(24)17(30-21(22)29)8-11-5-6-15-16(7-11)27-10-26-15/h1-9H,10H2/b13-9-,17-8?.
What are the key properties of (3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione?
(3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione has a molecular weight of 437.45 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione is sourced from PubChem (CID 5467745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).