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

C26H22Br2N2O3S — CID 137020548

IUPAC(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C26H22Br2N2O3S/c1-15-10-20(11-16(2)24(15)28)29-26-30-25(31)23(34-26)13-18-6-9-21(22(12-18)32-3)33-14-17-4-7-19(27)8-5-17/h4-13H,14H2,1-3H3,(H,29,30,31)/b23-13-
InChIKeyYUJXBSHWDKOJCI-QRVIBDJDSA-N
MW602.35 g/mol
LogP7.31
Rot. Bonds6

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

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137020548) has the molecular formula C26H22Br2N2O3S and a molecular weight of 602.35 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137020548
Molecular FormulaC26H22Br2N2O3S
Molecular Weight602.35 g/mol
Exact Mass599.97
IUPAC Name(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C26H22Br2N2O3S/c1-15-10-20(11-16(2)24(15)28)29-26-30-25(31)23(34-26)13-18-6-9-21(22(12-18)32-3)33-14-17-4-7-19(27)8-5-17/h4-13H,14H2,1-3H3,(H,29,30,31)/b23-13-
InChIKeyYUJXBSHWDKOJCI-QRVIBDJDSA-N
XLogP7.31
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.35
LogP ≤ 57.31
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

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137021005
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064808
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137140208
4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 137044081
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021309
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135599279
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135531938
4-[[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 137021147
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050238
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137140558
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135482982
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135844317

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (CID 137020548) is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is YUJXBSHWDKOJCI-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H22Br2N2O3S/c1-15-10-20(11-16(2)24(15)28)29-26-30-25(31)23(34-26)13-18-6-9-21(22(12-18)32-3)33-14-17-4-7-19(27)8-5-17/h4-13H,14H2,1-3H3,(H,29,30,31)/b23-13-.
What are the key properties of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 602.35 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).