(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H15F2NO5S2 — CID 126358139

IUPAC(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OC(F)F
InChIInChI=1S/C20H15F2NO5S2/c1-2-25-15-7-11(3-5-14(15)28-19(21)22)8-17-18(24)23(20(29)30-17)12-4-6-13-16(9-12)27-10-26-13/h3-9,19H,2,10H2,1H3/b17-8-
InChIKeyWFCQXJKWCGDAMD-IUXPMGMMSA-N
MW451.47 g/mol
LogP4.82
Rot. Bonds6

About (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126358139) has the molecular formula C20H15F2NO5S2 and a molecular weight of 451.47 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126358139
Molecular FormulaC20H15F2NO5S2
Molecular Weight451.47 g/mol
Exact Mass451.04
IUPAC Name(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OC(F)F
InChIInChI=1S/C20H15F2NO5S2/c1-2-25-15-7-11(3-5-14(15)28-19(21)22)8-17-18(24)23(20(29)30-17)12-4-6-13-16(9-12)27-10-26-13/h3-9,19H,2,10H2,1H3/b17-8-
InChIKeyWFCQXJKWCGDAMD-IUXPMGMMSA-N
XLogP4.82
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
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

(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417301
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340375
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351211
ethyl 2-[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126345002
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346174
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719658
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772573
methyl 2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate
CID 126338521
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1499349
2-[(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 124658689
3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5043548
3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3896916

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126358139) is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OC(F)F.
What is the InChIKey of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WFCQXJKWCGDAMD-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H15F2NO5S2/c1-2-25-15-7-11(3-5-14(15)28-19(21)22)8-17-18(24)23(20(29)30-17)12-4-6-13-16(9-12)27-10-26-13/h3-9,19H,2,10H2,1H3/b17-8-.
What are the key properties of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 451.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126358139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).