(5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H26BrN3O4S — CID 126146908

IUPAC(5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)cn(CC(=O)N3CCOCC3)c12
InChIInChI=1S/C27H26BrN3O4S/c1-2-19-4-3-5-22-20(16-30(25(19)22)17-24(32)29-10-12-35-13-11-29)14-23-26(33)31(27(34)36-23)15-18-6-8-21(28)9-7-18/h3-9,14,16H,2,10-13,15,17H2,1H3/b23-14-
InChIKeyGXTWMZHHOHEDLL-UCQKPKSFSA-N
MW568.49 g/mol
LogP5.06
Rot. Bonds6

About (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126146908) has the molecular formula C27H26BrN3O4S and a molecular weight of 568.49 g/mol. Its IUPAC name is (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126146908
Molecular FormulaC27H26BrN3O4S
Molecular Weight568.49 g/mol
Exact Mass567.08
IUPAC Name(5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)cn(CC(=O)N3CCOCC3)c12
InChIInChI=1S/C27H26BrN3O4S/c1-2-19-4-3-5-22-20(16-30(25(19)22)17-24(32)29-10-12-35-13-11-29)14-23-26(33)31(27(34)36-23)15-18-6-8-21(28)9-7-18/h3-9,14,16H,2,10-13,15,17H2,1H3/b23-14-
InChIKeyGXTWMZHHOHEDLL-UCQKPKSFSA-N
XLogP5.06
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.49
LogP ≤ 55.06
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'}

Analyze (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126149203
(5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126142615
2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide
CID 126146645
(5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126143120
2-[(5Z)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126147988
(5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126143217
(5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126143476
(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
(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
(5Z)-3-(2-cyclopentylethyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126136058
(5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126154661
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126146908) is (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)cn(CC(=O)N3CCOCC3)c12.
What is the InChIKey of (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GXTWMZHHOHEDLL-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H26BrN3O4S/c1-2-19-4-3-5-22-20(16-30(25(19)22)17-24(32)29-10-12-35-13-11-29)14-23-26(33)31(27(34)36-23)15-18-6-8-21(28)9-7-18/h3-9,14,16H,2,10-13,15,17H2,1H3/b23-14-.
What are the key properties of (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 568.49 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126146908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).