5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one

C31H37BrN2O3S — CID 4239765

IUPAC5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C31H37BrN2O3S/c1-2-36-28-19-23(15-18-27(28)37-21-22-13-16-24(32)17-14-22)20-29-30(35)34(26-11-7-4-8-12-26)31(38-29)33-25-9-5-3-6-10-25/h13-20,25-26H,2-12,21H2,1H3/b29-20?,33-31-
InChIKeyBPQZOZQPZKLSQM-YIMSHCNLSA-N
MW597.62 g/mol
LogP8.36
Rot. Bonds8

About 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one

5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (PubChem CID 4239765) has the molecular formula C31H37BrN2O3S and a molecular weight of 597.62 g/mol. Its IUPAC name is 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
PubChem CID4239765
Molecular FormulaC31H37BrN2O3S
Molecular Weight597.62 g/mol
Exact Mass596.17
IUPAC Name5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C31H37BrN2O3S/c1-2-36-28-19-23(15-18-27(28)37-21-22-13-16-24(32)17-14-22)20-29-30(35)34(26-11-7-4-8-12-26)31(38-29)33-25-9-5-3-6-10-25/h13-20,25-26H,2-12,21H2,1H3/b29-20?,33-31-
InChIKeyBPQZOZQPZKLSQM-YIMSHCNLSA-N
XLogP8.36
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 58.36
H-Bond Donors ≤ 50
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

3-cyclohexyl-2-cyclohexylimino-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 3721110
5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 4315447
5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 3298798
(5Z)-3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353673
3-cyclohexyl-2-cyclohexylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 5201501
3-cyclohexyl-2-cyclohexylimino-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4017105
5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 3987493
2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 3892023
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126014631
5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 3981808
3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4596884
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 4313042

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (CID 4239765) is 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is CCOc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?
The InChIKey is BPQZOZQPZKLSQM-YIMSHCNLSA-N. The full InChI is InChI=1S/C31H37BrN2O3S/c1-2-36-28-19-23(15-18-27(28)37-21-22-13-16-24(32)17-14-22)20-29-30(35)34(26-11-7-4-8-12-26)31(38-29)33-25-9-5-3-6-10-25/h13-20,25-26H,2-12,21H2,1H3/b29-20?,33-31-.
What are the key properties of 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?
5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one has a molecular weight of 597.62 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4239765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).