(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one

C18H23BrN2OS — CID 6137241

IUPAC(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\S/C(=C\c2ccc(Br)cc2)C(=O)N1CCCC
InChIInChI=1S/C18H23BrN2OS/c1-3-5-11-20-18-21(12-6-4-2)17(22)16(23-18)13-14-7-9-15(19)10-8-14/h7-10,13H,3-6,11-12H2,1-2H3/b16-13-,20-18-
InChIKeyQVBXEHFFCQVVKB-ISRZJSKBSA-N
MW395.37 g/mol
LogP5.32
Rot. Bonds7

About (5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one

(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one (PubChem CID 6137241) has the molecular formula C18H23BrN2OS and a molecular weight of 395.37 g/mol. Its IUPAC name is (5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one
PubChem CID6137241
Molecular FormulaC18H23BrN2OS
Molecular Weight395.37 g/mol
Exact Mass394.07
IUPAC Name(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\S/C(=C\c2ccc(Br)cc2)C(=O)N1CCCC
InChIInChI=1S/C18H23BrN2OS/c1-3-5-11-20-18-21(12-6-4-2)17(22)16(23-18)13-14-7-9-15(19)10-8-14/h7-10,13H,3-6,11-12H2,1-2H3/b16-13-,20-18-
InChIKeyQVBXEHFFCQVVKB-ISRZJSKBSA-N
XLogP5.32
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.37
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-butyl-2-butylimino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18838774
4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 4515536
3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515556
4-[(Z)-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 6137232
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306584
3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515548
(5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838764
(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6528519
(5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 6137227
3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515502
3-butyl-2-butylimino-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 4515511
(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 18838758

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one (CID 6137241) is (5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one is CCCC/N=C1\S/C(=C\c2ccc(Br)cc2)C(=O)N1CCCC.
What is the InChIKey of (5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one?
The InChIKey is QVBXEHFFCQVVKB-ISRZJSKBSA-N. The full InChI is InChI=1S/C18H23BrN2OS/c1-3-5-11-20-18-21(12-6-4-2)17(22)16(23-18)13-14-7-9-15(19)10-8-14/h7-10,13H,3-6,11-12H2,1-2H3/b16-13-,20-18-.
What are the key properties of (5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one?
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one has a molecular weight of 395.37 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6137241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).