(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C28H22ClFN2O2S — CID 126155124

IUPAC(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cn(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C28H22ClFN2O2S/c1-2-20-4-3-5-24-21(17-31(26(20)24)15-18-6-10-22(29)11-7-18)14-25-27(33)32(28(34)35-25)16-19-8-12-23(30)13-9-19/h3-14,17H,2,15-16H2,1H3/b25-14-
InChIKeySMVOXVJZRHJUOP-QFEZKATASA-N
MW505.01 g/mol
LogP7.28
Rot. Bonds6

About (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126155124) has the molecular formula C28H22ClFN2O2S and a molecular weight of 505.01 g/mol. Its IUPAC name is (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID126155124
Molecular FormulaC28H22ClFN2O2S
Molecular Weight505.01 g/mol
Exact Mass504.11
IUPAC Name(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cn(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C28H22ClFN2O2S/c1-2-20-4-3-5-24-21(17-31(26(20)24)15-18-6-10-22(29)11-7-18)14-25-27(33)32(28(34)35-25)16-19-8-12-23(30)13-9-19/h3-14,17H,2,15-16H2,1H3/b25-14-
InChIKeySMVOXVJZRHJUOP-QFEZKATASA-N
XLogP7.28
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(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)-3-[(2-chlorophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126153283
2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126145130
(5Z)-3-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126136630
(5Z)-3-benzyl-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126145138
(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126142418
(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
(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126140241
(5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126143476
(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126132002
(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126151053
2-[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclopentylacetamide
CID 126149045

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126155124) is (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cn(Cc3ccc(Cl)cc3)c12.
What is the InChIKey of (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is SMVOXVJZRHJUOP-QFEZKATASA-N. The full InChI is InChI=1S/C28H22ClFN2O2S/c1-2-20-4-3-5-24-21(17-31(26(20)24)15-18-6-10-22(29)11-7-18)14-25-27(33)32(28(34)35-25)16-19-8-12-23(30)13-9-19/h3-14,17H,2,15-16H2,1H3/b25-14-.
What are the key properties of (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 505.01 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126155124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).