(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H20N2O4S2 — CID 126135160

IUPAC(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)SC1=S
InChIInChI=1S/C23H20N2O4S2/c1-2-25-22(26)21(31-23(25)30)11-15-13-24(18-6-4-3-5-17(15)18)9-10-27-16-7-8-19-20(12-16)29-14-28-19/h3-8,11-13H,2,9-10,14H2,1H3/b21-11-
InChIKeyUMQYXFZSEXRUNB-NHDPSOOVSA-N
MW452.56 g/mol
LogP4.67
Rot. Bonds6

About (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126135160) has the molecular formula C23H20N2O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126135160
Molecular FormulaC23H20N2O4S2
Molecular Weight452.56 g/mol
Exact Mass452.09
IUPAC Name(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)SC1=S
InChIInChI=1S/C23H20N2O4S2/c1-2-25-22(26)21(31-23(25)30)11-15-13-24(18-6-4-3-5-17(15)18)9-10-27-16-7-8-19-20(12-16)29-14-28-19/h3-8,11-13H,2,9-10,14H2,1H3/b21-11-
InChIKeyUMQYXFZSEXRUNB-NHDPSOOVSA-N
XLogP4.67
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.67
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

3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2888595
(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6372897
(5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5497849
5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365164
(5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126141407
2-[5-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3890291
(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873417
(5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126143480
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126136250
(5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126133171
(5Z)-3-butyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126136860
propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 73462808

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126135160) is (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)SC1=S.
What is the InChIKey of (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UMQYXFZSEXRUNB-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H20N2O4S2/c1-2-25-22(26)21(31-23(25)30)11-15-13-24(18-6-4-3-5-17(15)18)9-10-27-16-7-8-19-20(12-16)29-14-28-19/h3-8,11-13H,2,9-10,14H2,1H3/b21-11-.
What are the key properties of (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 452.56 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126135160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).