5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one

C36H31ClN4O5S2 — CID 143665432

IUPAC5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one
SMILESC/C=C1/NC(=O)C([C@@H]2CCc3cc(Oc4ccncc4)ccc32)S1.O=C1NC(=O)C([C@@H]2CCc3cc(Oc4ccncc4Cl)ccc32)S1
InChIInChI=1S/C19H18N2O2S.C17H13ClN2O3S/c1-2-17-21-19(22)18(24-17)16-5-3-12-11-14(4-6-15(12)16)23-13-7-9-20-10-8-13;18-13-8-19-6-5-14(13)23-10-2-4-11-9(7-10)1-3-12(11)15-16(21)20-17(22)24-15/h2,4,6-11,16,18H,3,5H2,1H3,(H,21,22);2,4-8,12,15H,1,3H2,(H,20,21,22)/b17-2-;/t16-,18?;12-,15?/m11/s1
InChIKeyJWMHBPQJABCART-HLXKBPHGSA-N
MW699.25 g/mol
LogP7.91
Rot. Bonds6

About 5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one

5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one (PubChem CID 143665432) has the molecular formula C36H31ClN4O5S2 and a molecular weight of 699.25 g/mol. Its IUPAC name is 5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one
PubChem CID143665432
Molecular FormulaC36H31ClN4O5S2
Molecular Weight699.25 g/mol
Exact Mass698.14
IUPAC Name5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one
SMILESC/C=C1/NC(=O)C([C@@H]2CCc3cc(Oc4ccncc4)ccc32)S1.O=C1NC(=O)C([C@@H]2CCc3cc(Oc4ccncc4Cl)ccc32)S1
InChIInChI=1S/C19H18N2O2S.C17H13ClN2O3S/c1-2-17-21-19(22)18(24-17)16-5-3-12-11-14(4-6-15(12)16)23-13-7-9-20-10-8-13;18-13-8-19-6-5-14(13)23-10-2-4-11-9(7-10)1-3-12(11)15-16(21)20-17(22)24-15/h2,4,6-11,16,18H,3,5H2,1H3,(H,21,22);2,4-8,12,15H,1,3H2,(H,20,21,22)/b17-2-;/t16-,18?;12-,15?/m11/s1
InChIKeyJWMHBPQJABCART-HLXKBPHGSA-N
XLogP7.91
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.25
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one (CID 143665432) is 5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one is C/C=C1/NC(=O)C([C@@H]2CCc3cc(Oc4ccncc4)ccc32)S1.O=C1NC(=O)C([C@@H]2CCc3cc(Oc4ccncc4Cl)ccc32)S1.
What is the InChIKey of 5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one?
The InChIKey is JWMHBPQJABCART-HLXKBPHGSA-N. The full InChI is InChI=1S/C19H18N2O2S.C17H13ClN2O3S/c1-2-17-21-19(22)18(24-17)16-5-3-12-11-14(4-6-15(12)16)23-13-7-9-20-10-8-13;18-13-8-19-6-5-14(13)23-10-2-4-11-9(7-10)1-3-12(11)15-16(21)20-17(22)24-15/h2,4,6-11,16,18H,3,5H2,1H3,(H,21,22);2,4-8,12,15H,1,3H2,(H,20,21,22)/b17-2-;/t16-,18?;12-,15?/m11/s1.
What are the key properties of 5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one?
5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one has a molecular weight of 699.25 g/mol, XLogP of 7.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-5-[(3-chloro-4-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione;(2Z)-2-ethylidene-5-[(1R)-5-pyridin-4-yloxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 143665432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).