(5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C28H23ClN2O3S — CID 126131931

IUPAC(5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1OCCCn1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21
InChIInChI=1S/C28H23ClN2O3S/c1-19-7-2-5-10-25(19)34-16-6-15-30-18-20(23-8-3-4-9-24(23)30)17-26-27(32)31(28(33)35-26)22-13-11-21(29)12-14-22/h2-5,7-14,17-18H,6,15-16H2,1H3/b26-17-
InChIKeyDIRNKBPYQUHPEX-ONUIUJJFSA-N
MW503.02 g/mol
LogP7.31
Rot. Bonds7

About (5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126131931) has the molecular formula C28H23ClN2O3S and a molecular weight of 503.02 g/mol. Its IUPAC name is (5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126131931
Molecular FormulaC28H23ClN2O3S
Molecular Weight503.02 g/mol
Exact Mass502.11
IUPAC Name(5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1OCCCn1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21
InChIInChI=1S/C28H23ClN2O3S/c1-19-7-2-5-10-25(19)34-16-6-15-30-18-20(23-8-3-4-9-24(23)30)17-26-27(32)31(28(33)35-26)22-13-11-21(29)12-14-22/h2-5,7-14,17-18H,6,15-16H2,1H3/b26-17-
InChIKeyDIRNKBPYQUHPEX-ONUIUJJFSA-N
XLogP7.31
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.02
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126131931) is (5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccccc1OCCCn1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21.
What is the InChIKey of (5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DIRNKBPYQUHPEX-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H23ClN2O3S/c1-19-7-2-5-10-25(19)34-16-6-15-30-18-20(23-8-3-4-9-24(23)30)17-26-27(32)31(28(33)35-26)22-13-11-21(29)12-14-22/h2-5,7-14,17-18H,6,15-16H2,1H3/b26-17-.
What are the key properties of (5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 503.02 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126131931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).