(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione

C27H27N3O3S — CID 126130473

IUPAC(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)N4CCCCCC4)c4ccccc34)C2=O)cc1
InChIInChI=1S/C27H27N3O3S/c1-19-10-12-21(13-11-19)30-26(32)24(34-27(30)33)16-20-17-29(23-9-5-4-8-22(20)23)18-25(31)28-14-6-2-3-7-15-28/h4-5,8-13,16-17H,2-3,6-7,14-15,18H2,1H3/b24-16-
InChIKeyJLKABEXNZOFLBX-JLPGSUDCSA-N
MW473.60 g/mol
LogP5.59
Rot. Bonds4

About (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126130473) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
PubChem CID126130473
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)N4CCCCCC4)c4ccccc34)C2=O)cc1
InChIInChI=1S/C27H27N3O3S/c1-19-10-12-21(13-11-19)30-26(32)24(34-27(30)33)16-20-17-29(23-9-5-4-8-22(20)23)18-25(31)28-14-6-2-3-7-15-28/h4-5,8-13,16-17H,2-3,6-7,14-15,18H2,1H3/b24-16-
InChIKeyJLKABEXNZOFLBX-JLPGSUDCSA-N
XLogP5.59
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126148246
(5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 126135910
methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 3895925
2-[3-[(Z)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126132110
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126152179
(5Z)-3-(2-chlorophenyl)-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126146943
(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)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126142654
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126153249
(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6490258
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714430
(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)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione (CID 126130473) is (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione is Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)N4CCCCCC4)c4ccccc34)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is JLKABEXNZOFLBX-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-19-10-12-21(13-11-19)30-26(32)24(34-27(30)33)16-20-17-29(23-9-5-4-8-22(20)23)18-25(31)28-14-6-2-3-7-15-28/h4-5,8-13,16-17H,2-3,6-7,14-15,18H2,1H3/b24-16-.
What are the key properties of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 473.60 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126130473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).