(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

C18H15BrN2O2S — CID 154792549

IUPAC(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)S1
InChIInChI=1S/C18H15BrN2O2S/c1-11-2-4-12(5-3-11)10-23-15-7-6-13(8-14(15)19)9-16-17(22)21-18(20)24-16/h2-9H,10H2,1H3,(H2,20,21,22)/b16-9-
InChIKeyIGSNWVBVBRRZAJ-SXGWCWSVSA-N
MW403.30 g/mol
LogP4.48
Rot. Bonds4

About (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 154792549) has the molecular formula C18H15BrN2O2S and a molecular weight of 403.30 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID154792549
Molecular FormulaC18H15BrN2O2S
Molecular Weight403.30 g/mol
Exact Mass402.00
IUPAC Name(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)S1
InChIInChI=1S/C18H15BrN2O2S/c1-11-2-4-12(5-3-11)10-23-15-7-6-13(8-14(15)19)9-16-17(22)21-18(20)24-16/h2-9H,10H2,1H3,(H2,20,21,22)/b16-9-
InChIKeyIGSNWVBVBRRZAJ-SXGWCWSVSA-N
XLogP4.48
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154777680
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127606
2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 171128443
(5Z)-2-imino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 154777666
(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1363496
(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792303
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135487951
N-[(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1319979
(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126066716
(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126012150
(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 43834657
(5E)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171363212

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 154792549) is (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)S1.
What is the InChIKey of (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is IGSNWVBVBRRZAJ-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H15BrN2O2S/c1-11-2-4-12(5-3-11)10-23-15-7-6-13(8-14(15)19)9-16-17(22)21-18(20)24-16/h2-9H,10H2,1H3,(H2,20,21,22)/b16-9-.
What are the key properties of (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 403.30 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 154792549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).