(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H22BrNO2S2 — CID 43834657

IUPAC(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(COc2ccc(/C=C3\SC(=S)N(Cc4ccc(C)cc4)C3=O)cc2Br)cc1
InChIInChI=1S/C26H22BrNO2S2/c1-17-3-7-19(8-4-17)15-28-25(29)24(32-26(28)31)14-21-11-12-23(22(27)13-21)30-16-20-9-5-18(2)6-10-20/h3-14H,15-16H2,1-2H3/b24-14-
InChIKeyINUJGIOXDDNYES-OYKKKHCWSA-N
MW524.51 g/mol
LogP7.05
Rot. Bonds6

About (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 43834657) has the molecular formula C26H22BrNO2S2 and a molecular weight of 524.51 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID43834657
Molecular FormulaC26H22BrNO2S2
Molecular Weight524.51 g/mol
Exact Mass523.03
IUPAC Name(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(COc2ccc(/C=C3\SC(=S)N(Cc4ccc(C)cc4)C3=O)cc2Br)cc1
InChIInChI=1S/C26H22BrNO2S2/c1-17-3-7-19(8-4-17)15-28-25(29)24(32-26(28)31)14-21-11-12-23(22(27)13-21)30-16-20-9-5-18(2)6-10-20/h3-14H,15-16H2,1-2H3/b24-14-
InChIKeyINUJGIOXDDNYES-OYKKKHCWSA-N
XLogP7.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126012150
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046874
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27279638
(5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046856
5-[(4-methoxy-3-methylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 74518069
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 43834653
4-[[2-bromo-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3998939
2-[5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 5050833
3-benzyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73385379
(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126066716
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126057757
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 43834638

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 43834657) is (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(COc2ccc(/C=C3\SC(=S)N(Cc4ccc(C)cc4)C3=O)cc2Br)cc1.
What is the InChIKey of (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is INUJGIOXDDNYES-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H22BrNO2S2/c1-17-3-7-19(8-4-17)15-28-25(29)24(32-26(28)31)14-21-11-12-23(22(27)13-21)30-16-20-9-5-18(2)6-10-20/h3-14H,15-16H2,1-2H3/b24-14-.
What are the key properties of (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 524.51 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 43834657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).