(5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

C27H22BrN3OS — CID 126151304

IUPAC(5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(Cc3ccc(Br)cc3)c12
InChIInChI=1S/C27H22BrN3OS/c1-2-19-7-6-10-23-20(17-30(25(19)23)16-18-11-13-21(28)14-12-18)15-24-26(32)31(27(33)29-24)22-8-4-3-5-9-22/h3-15,17H,2,16H2,1H3,(H,29,33)/b24-15-
InChIKeyOYQCKHHMFJAWKX-IWIPYMOSSA-N
MW516.46 g/mol
LogP6.28
Rot. Bonds5

About (5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126151304) has the molecular formula C27H22BrN3OS and a molecular weight of 516.46 g/mol. Its IUPAC name is (5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126151304
Molecular FormulaC27H22BrN3OS
Molecular Weight516.46 g/mol
Exact Mass515.07
IUPAC Name(5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(Cc3ccc(Br)cc3)c12
InChIInChI=1S/C27H22BrN3OS/c1-2-19-7-6-10-23-20(17-30(25(19)23)16-18-11-13-21(28)14-12-18)15-24-26(32)31(27(33)29-24)22-8-4-3-5-9-22/h3-15,17H,2,16H2,1H3,(H,29,33)/b24-15-
InChIKeyOYQCKHHMFJAWKX-IWIPYMOSSA-N
XLogP6.28
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126141596
(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 44714226
2-[7-ethyl-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714411
5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 3471938
(5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714014
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 44714218
(5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714036
(5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126143476
(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-[(1-benzyl-7-ethylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126140767
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714038
(5E)-5-[(4-bromophenyl)methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 26492858

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 126151304) is (5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(Cc3ccc(Br)cc3)c12.
What is the InChIKey of (5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OYQCKHHMFJAWKX-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H22BrN3OS/c1-2-19-7-6-10-23-20(17-30(25(19)23)16-18-11-13-21(28)14-12-18)15-24-26(32)31(27(33)29-24)22-8-4-3-5-9-22/h3-15,17H,2,16H2,1H3,(H,29,33)/b24-15-.
What are the key properties of (5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 516.46 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126151304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).