2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C21H19BrN4O2S2 — CID 126131111

IUPAC2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCN1C(=O)/C(=C/c2cn(CC(=O)NCc3cccs3)c3ccc(Br)cc23)NC1=S
InChIInChI=1S/C21H19BrN4O2S2/c1-2-26-20(28)17(24-21(26)29)8-13-11-25(18-6-5-14(22)9-16(13)18)12-19(27)23-10-15-4-3-7-30-15/h3-9,11H,2,10,12H2,1H3,(H,23,27)(H,24,29)/b17-8-
InChIKeyLTURIULNPMZKQC-IUXPMGMMSA-N
MW503.45 g/mol
LogP3.86
Rot. Bonds6

About 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 126131111) has the molecular formula C21H19BrN4O2S2 and a molecular weight of 503.45 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID126131111
Molecular FormulaC21H19BrN4O2S2
Molecular Weight503.45 g/mol
Exact Mass502.01
IUPAC Name2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCN1C(=O)/C(=C/c2cn(CC(=O)NCc3cccs3)c3ccc(Br)cc23)NC1=S
InChIInChI=1S/C21H19BrN4O2S2/c1-2-26-20(28)17(24-21(26)29)8-13-11-25(18-6-5-14(22)9-16(13)18)12-19(27)23-10-15-4-3-7-30-15/h3-9,11H,2,10,12H2,1H3,(H,23,27)(H,24,29)/b17-8-
InChIKeyLTURIULNPMZKQC-IUXPMGMMSA-N
XLogP3.86
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 44714140
2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126133648
2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126143357
2-[5-bromo-3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126142684
2-[5-bromo-3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126142790
2-[5-bromo-3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126155418
2-[5-bromo-3-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126151720
2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 126135837
2-[5-bromo-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126140770
2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126141164
(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126145201
2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 44714175

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 126131111) is 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is CCN1C(=O)/C(=C/c2cn(CC(=O)NCc3cccs3)c3ccc(Br)cc23)NC1=S.
What is the InChIKey of 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is LTURIULNPMZKQC-IUXPMGMMSA-N. The full InChI is InChI=1S/C21H19BrN4O2S2/c1-2-26-20(28)17(24-21(26)29)8-13-11-25(18-6-5-14(22)9-16(13)18)12-19(27)23-10-15-4-3-7-30-15/h3-9,11H,2,10,12H2,1H3,(H,23,27)(H,24,29)/b17-8-.
What are the key properties of 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 503.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 126131111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).