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

C25H19BrN4O3S — CID 126135837

IUPAC2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2cc(Br)ccc21)NCc1ccco1
InChIInChI=1S/C25H19BrN4O3S/c26-17-8-9-22-20(12-17)16(14-29(22)15-23(31)27-13-19-7-4-10-33-19)11-21-24(32)30(25(34)28-21)18-5-2-1-3-6-18/h1-12,14H,13,15H2,(H,27,31)(H,28,34)/b21-11-
InChIKeyGVACGWMLXNCTOB-NHDPSOOVSA-N
MW535.42 g/mol
LogP4.58
Rot. Bonds6

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

2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 126135837) has the molecular formula C25H19BrN4O3S and a molecular weight of 535.42 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID126135837
Molecular FormulaC25H19BrN4O3S
Molecular Weight535.42 g/mol
Exact Mass534.04
IUPAC Name2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2cc(Br)ccc21)NCc1ccco1
InChIInChI=1S/C25H19BrN4O3S/c26-17-8-9-22-20(12-17)16(14-29(22)15-23(31)27-13-19-7-4-10-33-19)11-21-24(32)30(25(34)28-21)18-5-2-1-3-6-18/h1-12,14H,13,15H2,(H,27,31)(H,28,34)/b21-11-
InChIKeyGVACGWMLXNCTOB-NHDPSOOVSA-N
XLogP4.58
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.42
LogP ≤ 54.58
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)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126141164
2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 126132598
2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 3143630
2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 126128899
2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 126142431
2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126131111
(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126130995
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
N-(furan-2-ylmethyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 1321903
2-[5-bromo-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 44714140
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126146372
(5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 126144339

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 126135837) is 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide is O=C(Cn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2cc(Br)ccc21)NCc1ccco1.
What is the InChIKey of 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is GVACGWMLXNCTOB-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H19BrN4O3S/c26-17-8-9-22-20(12-17)16(14-29(22)15-23(31)27-13-19-7-4-10-33-19)11-21-24(32)30(25(34)28-21)18-5-2-1-3-6-18/h1-12,14H,13,15H2,(H,27,31)(H,28,34)/b21-11-.
What are the key properties of 2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?
2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 535.42 g/mol, XLogP of 4.58, 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)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 126135837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).