(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C29H25FN2OS2 — CID 126132002

IUPAC(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1cccc2c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)cn(Cc3ccc(F)cc3)c12
InChIInChI=1S/C29H25FN2OS2/c1-2-22-9-6-10-25-23(19-31(27(22)25)18-21-11-13-24(30)14-12-21)17-26-28(33)32(29(34)35-26)16-15-20-7-4-3-5-8-20/h3-14,17,19H,2,15-16,18H2,1H3/b26-17-
InChIKeyJWMADBVPQCWMBP-ONUIUJJFSA-N
MW500.66 g/mol
LogP6.84
Rot. Bonds7

About (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126132002) has the molecular formula C29H25FN2OS2 and a molecular weight of 500.66 g/mol. Its IUPAC name is (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126132002
Molecular FormulaC29H25FN2OS2
Molecular Weight500.66 g/mol
Exact Mass500.14
IUPAC Name(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1cccc2c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)cn(Cc3ccc(F)cc3)c12
InChIInChI=1S/C29H25FN2OS2/c1-2-22-9-6-10-25-23(19-31(27(22)25)18-21-11-13-24(30)14-12-21)17-26-28(33)32(29(34)35-26)16-15-20-7-4-3-5-8-20/h3-14,17,19H,2,15-16,18H2,1H3/b26-17-
InChIKeyJWMADBVPQCWMBP-ONUIUJJFSA-N
XLogP6.84
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126152638
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126153283
(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126147141
(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126155124
(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126151053
(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-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126146493
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126131036
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126143723
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126149056
(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126140767
(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126135673

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126132002) is (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1cccc2c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)cn(Cc3ccc(F)cc3)c12.
What is the InChIKey of (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JWMADBVPQCWMBP-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H25FN2OS2/c1-2-22-9-6-10-25-23(19-31(27(22)25)18-21-11-13-24(30)14-12-21)17-26-28(33)32(29(34)35-26)16-15-20-7-4-3-5-8-20/h3-14,17,19H,2,15-16,18H2,1H3/b26-17-.
What are the key properties of (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 500.66 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126132002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).