(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen

C21H18N2O3S2 — CID 143654880

IUPAC(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen
SMILESO=C1/C(=C/Cc2c[nH]c3ccccc23)SC(=S)N1Cc1ccc2c(c1)OCO2.[H][H]
InChIInChI=1S/C21H16N2O3S2.H2/c24-20-19(8-6-14-10-22-16-4-2-1-3-15(14)16)28-21(27)23(20)11-13-5-7-17-18(9-13)26-12-25-17;/h1-5,7-10,22H,6,11-12H2;1H/b19-8-;
InChIKeyDCUSFNYSKPGWIA-SRJUEMFDSA-N
MW410.52 g/mol
LogP4.63
Rot. Bonds4

About (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen

(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen (PubChem CID 143654880) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen.

Molecular Properties

Compound Name(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen
PubChem CID143654880
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen
SMILESO=C1/C(=C/Cc2c[nH]c3ccccc23)SC(=S)N1Cc1ccc2c(c1)OCO2.[H][H]
InChIInChI=1S/C21H16N2O3S2.H2/c24-20-19(8-6-14-10-22-16-4-2-1-3-15(14)16)28-21(27)23(20)11-13-5-7-17-18(9-13)26-12-25-17;/h1-5,7-10,22H,6,11-12H2;1H/b19-8-;
InChIKeyDCUSFNYSKPGWIA-SRJUEMFDSA-N
XLogP4.63
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143654881
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1317934
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87969979
3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3664698
3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922633
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328819
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27303675
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine
CID 53494673
3-benzyl-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786456
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473466
(2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one
CID 41168492
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 29104980

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen?
The IUPAC name of (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen (CID 143654880) is (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen.
What is the SMILES notation for (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen?
The canonical SMILES for (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen is O=C1/C(=C/Cc2c[nH]c3ccccc23)SC(=S)N1Cc1ccc2c(c1)OCO2.[H][H].
What is the InChIKey of (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen?
The InChIKey is DCUSFNYSKPGWIA-SRJUEMFDSA-N. The full InChI is InChI=1S/C21H16N2O3S2.H2/c24-20-19(8-6-14-10-22-16-4-2-1-3-15(14)16)28-21(27)23(20)11-13-5-7-17-18(9-13)26-12-25-17;/h1-5,7-10,22H,6,11-12H2;1H/b19-8-;.
What are the key properties of (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen?
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen has a molecular weight of 410.52 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;molecular hydrogen is sourced from PubChem (CID 143654880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).