(5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one

C20H18Br2N2O3S — CID 137020140

IUPAC(5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(Br)cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)c1OC
InChIInChI=1S/C20H18Br2N2O3S/c1-10-5-14(6-11(2)17(10)22)23-20-24-19(25)16(28-20)8-12-7-13(21)9-15(26-3)18(12)27-4/h5-9H,1-4H3,(H,23,24,25)/b16-8-
InChIKeyRRIQGNDMMABWSR-PXNMLYILSA-N
MW526.25 g/mol
LogP5.74
Rot. Bonds4

About (5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137020140) has the molecular formula C20H18Br2N2O3S and a molecular weight of 526.25 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137020140
Molecular FormulaC20H18Br2N2O3S
Molecular Weight526.25 g/mol
Exact Mass523.94
IUPAC Name(5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(Br)cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)c1OC
InChIInChI=1S/C20H18Br2N2O3S/c1-10-5-14(6-11(2)17(10)22)23-20-24-19(25)16(28-20)8-12-7-13(21)9-15(26-3)18(12)27-4/h5-9H,1-4H3,(H,23,24,25)/b16-8-
InChIKeyRRIQGNDMMABWSR-PXNMLYILSA-N
XLogP5.74
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.25
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137021207
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021398
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137020296
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137044113
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063955
5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895791
(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137071702
(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137155744
5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135498780
(5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135451319
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021309
5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 136656839

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 137020140) is (5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is COc1cc(Br)cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)c1OC.
What is the InChIKey of (5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is RRIQGNDMMABWSR-PXNMLYILSA-N. The full InChI is InChI=1S/C20H18Br2N2O3S/c1-10-5-14(6-11(2)17(10)22)23-20-24-19(25)16(28-20)8-12-7-13(21)9-15(26-3)18(12)27-4/h5-9H,1-4H3,(H,23,24,25)/b16-8-.
What are the key properties of (5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 526.25 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).