(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

C25H22ClN3O4S — CID 124664053

IUPAC(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O)N1CCOCC1
InChIInChI=1S/C25H22ClN3O4S/c26-19-7-5-17(6-8-19)14-28-15-18(20-3-1-2-4-21(20)28)13-22-24(31)29(25(32)34-22)16-23(30)27-9-11-33-12-10-27/h1-8,13,15H,9-12,14,16H2/b22-13+
InChIKeyGKAQFUAFCHOFOS-LPYMAVHISA-N
MW495.99 g/mol
LogP4.24
Rot. Bonds5

About (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124664053) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
PubChem CID124664053
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Name(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O)N1CCOCC1
InChIInChI=1S/C25H22ClN3O4S/c26-19-7-5-17(6-8-19)14-28-15-18(20-3-1-2-4-21(20)28)13-22-24(31)29(25(32)34-22)16-23(30)27-9-11-33-12-10-27/h1-8,13,15H,9-12,14,16H2/b22-13+
InChIKeyGKAQFUAFCHOFOS-LPYMAVHISA-N
XLogP4.24
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 21229852
(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665727
(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664052
(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126079721
(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643345
2-[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126138712
2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126352256
5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 3788100
(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126140086
2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 126357540
4-[[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 126149466
N-(3-chlorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126279844

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (CID 124664053) is (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O)N1CCOCC1.
What is the InChIKey of (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is GKAQFUAFCHOFOS-LPYMAVHISA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c26-19-7-5-17(6-8-19)14-28-15-18(20-3-1-2-4-21(20)28)13-22-24(31)29(25(32)34-22)16-23(30)27-9-11-33-12-10-27/h1-8,13,15H,9-12,14,16H2/b22-13+.
What are the key properties of (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 495.99 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).