(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one

C26H22BrClN2O2S — CID 126097831

IUPAC(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)S/C1=N/c1ccc(Cl)cc1
InChIInChI=1S/C26H22BrClN2O2S/c1-2-14-30-25(31)24(33-26(30)29-22-11-9-21(28)10-12-22)16-19-15-20(27)8-13-23(19)32-17-18-6-4-3-5-7-18/h3-13,15-16H,2,14,17H2,1H3/b24-16-,29-26+
InChIKeyQSYXPFKBZBGIQX-YNJVHSRFSA-N
MW541.90 g/mol
LogP7.70
Rot. Bonds7

About (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one

(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126097831) has the molecular formula C26H22BrClN2O2S and a molecular weight of 541.90 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
PubChem CID126097831
Molecular FormulaC26H22BrClN2O2S
Molecular Weight541.90 g/mol
Exact Mass540.03
IUPAC Name(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)S/C1=N/c1ccc(Cl)cc1
InChIInChI=1S/C26H22BrClN2O2S/c1-2-14-30-25(31)24(33-26(30)29-22-11-9-21(28)10-12-22)16-19-15-20(27)8-13-23(19)32-17-18-6-4-3-5-7-18/h3-13,15-16H,2,14,17H2,1H3/b24-16-,29-26+
InChIKeyQSYXPFKBZBGIQX-YNJVHSRFSA-N
XLogP7.70
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.90
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126089689
(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126098743
(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126089315
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3770801
(5Z)-5-[(3-bromophenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126093479
(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126087465
(5Z)-3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 6519280
3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 3884790
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126275476
(5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 126086134
(5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one
CID 126097636
4-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764970

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (CID 126097831) is (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)S/C1=N/c1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?
The InChIKey is QSYXPFKBZBGIQX-YNJVHSRFSA-N. The full InChI is InChI=1S/C26H22BrClN2O2S/c1-2-14-30-25(31)24(33-26(30)29-22-11-9-21(28)10-12-22)16-19-15-20(27)8-13-23(19)32-17-18-6-4-3-5-7-18/h3-13,15-16H,2,14,17H2,1H3/b24-16-,29-26+.
What are the key properties of (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 541.90 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126097831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).