(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H22BrN3O2S2 — CID 126137644

IUPAC(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=S)N(C)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C21H22BrN3O2S2/c1-13-5-3-4-8-25(13)19(26)12-24-11-14(16-10-15(22)6-7-17(16)24)9-18-20(27)23(2)21(28)29-18/h6-7,9-11,13H,3-5,8,12H2,1-2H3/b18-9-/t13-/m1/s1
InChIKeyIHLJVNPESFKYEE-ODGFMFMFSA-N
MW492.46 g/mol
LogP4.64
Rot. Bonds3

About (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126137644) has the molecular formula C21H22BrN3O2S2 and a molecular weight of 492.46 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126137644
Molecular FormulaC21H22BrN3O2S2
Molecular Weight492.46 g/mol
Exact Mass491.03
IUPAC Name(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=S)N(C)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C21H22BrN3O2S2/c1-13-5-3-4-8-25(13)19(26)12-24-11-14(16-10-15(22)6-7-17(16)24)9-18-20(27)23(2)21(28)29-18/h6-7,9-11,13H,3-5,8,12H2,1-2H3/b18-9-/t13-/m1/s1
InChIKeyIHLJVNPESFKYEE-ODGFMFMFSA-N
XLogP4.64
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155170
(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126143876
(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126141056
(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126155510
(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126152462
(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126132775
(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126148100
(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126138562
methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 126133272
(5Z)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126134476
(5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126130717
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126137644) is (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=S)N(C)C2=O)c2cc(Br)ccc21.
What is the InChIKey of (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IHLJVNPESFKYEE-ODGFMFMFSA-N. The full InChI is InChI=1S/C21H22BrN3O2S2/c1-13-5-3-4-8-25(13)19(26)12-24-11-14(16-10-15(22)6-7-17(16)24)9-18-20(27)23(2)21(28)29-18/h6-7,9-11,13H,3-5,8,12H2,1-2H3/b18-9-/t13-/m1/s1.
What are the key properties of (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 492.46 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126137644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).