(5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

C26H19BrClN3OS — CID 126153127

IUPAC(5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C26H19BrClN3OS/c1-29-24(25(32)31(26(29)33)21-10-8-20(28)9-11-21)13-18-16-30(15-17-5-3-2-4-6-17)23-12-7-19(27)14-22(18)23/h2-14,16H,15H2,1H3/b24-13-
InChIKeyUEAHJVWAMODFSK-CFRMEGHHSA-N
MW536.88 g/mol
LogP6.71
Rot. Bonds4

About (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126153127) has the molecular formula C26H19BrClN3OS and a molecular weight of 536.88 g/mol. Its IUPAC name is (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126153127
Molecular FormulaC26H19BrClN3OS
Molecular Weight536.88 g/mol
Exact Mass535.01
IUPAC Name(5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C26H19BrClN3OS/c1-29-24(25(32)31(26(29)33)21-10-8-20(28)9-11-21)13-18-16-30(15-17-5-3-2-4-6-17)23-12-7-19(27)14-22(18)23/h2-14,16H,15H2,1H3/b24-13-
InChIKeyUEAHJVWAMODFSK-CFRMEGHHSA-N
XLogP6.71
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.88
LogP ≤ 56.71
H-Bond Donors ≤ 50
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

5-[(1-benzylindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 978599
(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126154621
(5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126138391
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
(5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 44714041
(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)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126139388
(3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
CID 155811181
(5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126136519
(5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126140922
5-[(4-chlorophenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 898928
1-(4-bromophenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3748121

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126153127) is (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UEAHJVWAMODFSK-CFRMEGHHSA-N. The full InChI is InChI=1S/C26H19BrClN3OS/c1-29-24(25(32)31(26(29)33)21-10-8-20(28)9-11-21)13-18-16-30(15-17-5-3-2-4-6-17)23-12-7-19(27)14-22(18)23/h2-14,16H,15H2,1H3/b24-13-.
What are the key properties of (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 536.88 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126153127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).