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

C17H13BrN2O3S — CID 137021418

IUPAC(5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)cc1O
InChIInChI=1S/C17H13BrN2O3S/c1-23-14-7-2-10(8-13(14)21)9-15-16(22)20-17(24-15)19-12-5-3-11(18)4-6-12/h2-9,21H,1H3,(H,19,20,22)/b15-9-
InChIKeyNONBBBBQWPOXDY-DHDCSXOGSA-N
MW405.27 g/mol
LogP4.05
Rot. Bonds3

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

(5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137021418) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is (5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137021418
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Name(5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)cc1O
InChIInChI=1S/C17H13BrN2O3S/c1-23-14-7-2-10(8-13(14)21)9-15-16(22)20-17(24-15)19-12-5-3-11(18)4-6-12/h2-9,21H,1H3,(H,19,20,22)/b15-9-
InChIKeyNONBBBBQWPOXDY-DHDCSXOGSA-N
XLogP4.05
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 54.05
H-Bond Donors ≤ 52
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

2-(4-bromophenyl)imino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135525046
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135761067
2-(3-bromophenyl)imino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135436073
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096053
2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 135486955
methyl 4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135426200
methyl 4-[[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135642729
(5Z)-5-[(3-chloro-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137075264
(5Z)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135904986
methyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166144
N-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135483195
(5E)-2-cyclopentylimino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136759026

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137021418) is (5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)cc1O.
What is the InChIKey of (5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is NONBBBBQWPOXDY-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c1-23-14-7-2-10(8-13(14)21)9-15-16(22)20-17(24-15)19-12-5-3-11(18)4-6-12/h2-9,21H,1H3,(H,19,20,22)/b15-9-.
What are the key properties of (5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 405.27 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137021418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).