(5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C21H24N4O2S — CID 44714409

IUPAC(5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCC3)c3ccccc23)N(C)C1=S
InChIInChI=1S/C21H24N4O2S/c1-3-25-20(27)18(22(2)21(25)28)12-15-13-24(17-9-5-4-8-16(15)17)14-19(26)23-10-6-7-11-23/h4-5,8-9,12-13H,3,6-7,10-11,14H2,1-2H3/b18-12-
InChIKeyUVFRQHCPBIYWNI-PDGQHHTCSA-N
MW396.52 g/mol
LogP2.68
Rot. Bonds4

About (5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714409) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID44714409
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCC3)c3ccccc23)N(C)C1=S
InChIInChI=1S/C21H24N4O2S/c1-3-25-20(27)18(22(2)21(25)28)12-15-13-24(17-9-5-4-8-16(15)17)14-19(26)23-10-6-7-11-23/h4-5,8-9,12-13H,3,6-7,10-11,14H2,1-2H3/b18-12-
InChIKeyUVFRQHCPBIYWNI-PDGQHHTCSA-N
XLogP2.68
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126147755
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714430
methyl 2-[(5Z)-3-methyl-4-oxo-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 44714364
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714477
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126143973
(5Z)-1-methyl-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1006156
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126142654
(5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714377
N-cyclopentyl-2-[7-ethyl-3-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714219
(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
(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6490258
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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 44714409) is (5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCC3)c3ccccc23)N(C)C1=S.
What is the InChIKey of (5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UVFRQHCPBIYWNI-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-3-25-20(27)18(22(2)21(25)28)12-15-13-24(17-9-5-4-8-16(15)17)14-19(26)23-10-6-7-11-23/h4-5,8-9,12-13H,3,6-7,10-11,14H2,1-2H3/b18-12-.
What are the key properties of (5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 396.52 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).