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

C20H18BrN3O5S — CID 137044113

IUPAC(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=C1\S/C(=N/c2cc(C)c(Br)c(C)c2)NC1=O
InChIInChI=1S/C20H18BrN3O5S/c1-10-5-13(6-11(2)18(10)21)22-20-23-19(25)17(30-20)8-12-7-14(24(26)27)16(29-4)9-15(12)28-3/h5-9H,1-4H3,(H,22,23,25)/b17-8-
InChIKeyMBDNAWFMDLFFJU-IUXPMGMMSA-N
MW492.35 g/mol
LogP4.88
Rot. Bonds5

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

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137044113) has the molecular formula C20H18BrN3O5S and a molecular weight of 492.35 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137044113
Molecular FormulaC20H18BrN3O5S
Molecular Weight492.35 g/mol
Exact Mass491.02
IUPAC Name(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=C1\S/C(=N/c2cc(C)c(Br)c(C)c2)NC1=O
InChIInChI=1S/C20H18BrN3O5S/c1-10-5-13(6-11(2)18(10)21)22-20-23-19(25)17(30-20)8-12-7-14(24(26)27)16(29-4)9-15(12)28-3/h5-9H,1-4H3,(H,22,23,25)/b17-8-
InChIKeyMBDNAWFMDLFFJU-IUXPMGMMSA-N
XLogP4.88
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137020296
(5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020140
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021239
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135438949
(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-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137020903
(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)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021398
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137019986
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135500973
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135535365
2-methoxy-4-[(E)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
CID 135745701

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 137044113) is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(OC)c([N+](=O)[O-])cc1/C=C1\S/C(=N/c2cc(C)c(Br)c(C)c2)NC1=O.
What is the InChIKey of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is MBDNAWFMDLFFJU-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H18BrN3O5S/c1-10-5-13(6-11(2)18(10)21)22-20-23-19(25)17(30-20)8-12-7-14(24(26)27)16(29-4)9-15(12)28-3/h5-9H,1-4H3,(H,22,23,25)/b17-8-.
What are the key properties of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 492.35 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137044113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).