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

C18H14BrIN2O3S — CID 137064999

IUPAC(5Z)-2-(3-bromophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc(I)c1OC
InChIInChI=1S/C18H14BrIN2O3S/c1-24-14-7-10(6-13(20)16(14)25-2)8-15-17(23)22-18(26-15)21-12-5-3-4-11(19)9-12/h3-9H,1-2H3,(H,21,22,23)/b15-8-
InChIKeyKLMHAHQZLHVCMC-NVNXTCNLSA-N
MW545.20 g/mol
LogP4.96
Rot. Bonds4

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

(5Z)-2-(3-bromophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137064999) has the molecular formula C18H14BrIN2O3S and a molecular weight of 545.20 g/mol. Its IUPAC name is (5Z)-2-(3-bromophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3-bromophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137064999
Molecular FormulaC18H14BrIN2O3S
Molecular Weight545.20 g/mol
Exact Mass543.90
IUPAC Name(5Z)-2-(3-bromophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc(I)c1OC
InChIInChI=1S/C18H14BrIN2O3S/c1-24-14-7-10(6-13(20)16(14)25-2)8-15-17(23)22-18(26-15)21-12-5-3-4-11(19)9-12/h3-9H,1-2H3,(H,21,22,23)/b15-8-
InChIKeyKLMHAHQZLHVCMC-NVNXTCNLSA-N
XLogP4.96
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.20
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-(3-bromophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135642613
(5Z)-2-(4-fluorophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135589210
2-(3-bromophenyl)imino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135436073
5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135445886
(5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137166618
(5E)-2-phenylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135509300
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074778
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137075122
5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(3-bromophenyl)imino-1,3-thiazolidin-4-one
CID 135515725
(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050423
(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137064948
2-[4-[(E)-[2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135527207

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-bromophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3-bromophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137064999) is (5Z)-2-(3-bromophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3-bromophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3-bromophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc(I)c1OC.
What is the InChIKey of (5Z)-2-(3-bromophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is KLMHAHQZLHVCMC-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H14BrIN2O3S/c1-24-14-7-10(6-13(20)16(14)25-2)8-15-17(23)22-18(26-15)21-12-5-3-4-11(19)9-12/h3-9H,1-2H3,(H,21,22,23)/b15-8-.
What are the key properties of (5Z)-2-(3-bromophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(3-bromophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 545.20 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3-bromophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137064999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).