(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one

C17H11BrClN3O4S — CID 137019986

IUPAC(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(Cl)cc2[N+](=O)[O-])NC1=O
InChIInChI=1S/C17H11BrClN3O4S/c1-26-14-5-2-10(18)6-9(14)7-15-16(23)21-17(27-15)20-12-4-3-11(19)8-13(12)22(24)25/h2-8H,1H3,(H,20,21,23)/b15-7+
InChIKeySPWLTJYYJXFSIS-VIZOYTHASA-N
MW468.72 g/mol
LogP4.91
Rot. Bonds4

About (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137019986) has the molecular formula C17H11BrClN3O4S and a molecular weight of 468.72 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137019986
Molecular FormulaC17H11BrClN3O4S
Molecular Weight468.72 g/mol
Exact Mass466.93
IUPAC Name(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(Cl)cc2[N+](=O)[O-])NC1=O
InChIInChI=1S/C17H11BrClN3O4S/c1-26-14-5-2-10(18)6-9(14)7-15-16(23)21-17(27-15)20-12-4-3-11(19)8-13(12)22(24)25/h2-8H,1H3,(H,20,21,23)/b15-7+
InChIKeySPWLTJYYJXFSIS-VIZOYTHASA-N
XLogP4.91
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.72
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137064010
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135448786
(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063445
(5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137063937
(5Z)-2-(2,4-dichlorophenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135535360
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118739
(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137118704
(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063552
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137075110
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137162414
(5E)-2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135696965
2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135431165

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one (CID 137019986) is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one is COc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(Cl)cc2[N+](=O)[O-])NC1=O.
What is the InChIKey of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is SPWLTJYYJXFSIS-VIZOYTHASA-N. The full InChI is InChI=1S/C17H11BrClN3O4S/c1-26-14-5-2-10(18)6-9(14)7-15-16(23)21-17(27-15)20-12-4-3-11(19)8-13(12)22(24)25/h2-8H,1H3,(H,20,21,23)/b15-7+.
What are the key properties of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 468.72 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137019986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).