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

C17H11BrClN3O5S — CID 137064010

IUPAC(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(Br)c1O
InChIInChI=1S/C17H11BrClN3O5S/c1-27-13-5-8(4-10(18)15(13)23)6-14-16(24)21-17(28-14)20-11-3-2-9(19)7-12(11)22(25)26/h2-7,23H,1H3,(H,20,21,24)/b14-6+
InChIKeyRBOGPVCFQZTZOL-MKMNVTDBSA-N
MW484.72 g/mol
LogP4.62
Rot. Bonds4

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

(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137064010) has the molecular formula C17H11BrClN3O5S and a molecular weight of 484.72 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137064010
Molecular FormulaC17H11BrClN3O5S
Molecular Weight484.72 g/mol
Exact Mass482.93
IUPAC Name(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(Br)c1O
InChIInChI=1S/C17H11BrClN3O5S/c1-27-13-5-8(4-10(18)15(13)23)6-14-16(24)21-17(28-14)20-11-3-2-9(19)7-12(11)22(25)26/h2-7,23H,1H3,(H,20,21,24)/b14-6+
InChIKeyRBOGPVCFQZTZOL-MKMNVTDBSA-N
XLogP4.62
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.72
LogP ≤ 54.62
H-Bond Donors ≤ 52
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

(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137019986
(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063445
(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063552
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137063183
(5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137063937
(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137063441
4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130823
(5Z)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137089341
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137140517
2-(4-bromophenyl)imino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135525046
(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063451
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 (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one (CID 137064010) is (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(Br)c1O.
What is the InChIKey of (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is RBOGPVCFQZTZOL-MKMNVTDBSA-N. The full InChI is InChI=1S/C17H11BrClN3O5S/c1-27-13-5-8(4-10(18)15(13)23)6-14-16(24)21-17(28-14)20-11-3-2-9(19)7-12(11)22(25)26/h2-7,23H,1H3,(H,20,21,24)/b14-6+.
What are the key properties of (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 484.72 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137064010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).