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

C17H12BrClN2O2S — CID 138388084

IUPAC(5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(Cl)c2)S1
InChIInChI=1S/C17H12BrClN2O2S/c18-12-4-5-14(23-9-10-2-1-3-13(19)6-10)11(7-12)8-15-16(22)21-17(20)24-15/h1-8H,9H2,(H2,20,21,22)/b15-8-
InChIKeyUYOUPPXNBLVYCR-NVNXTCNLSA-N
MW423.72 g/mol
LogP4.82
Rot. Bonds4

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

(5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 138388084) has the molecular formula C17H12BrClN2O2S and a molecular weight of 423.72 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID138388084
Molecular FormulaC17H12BrClN2O2S
Molecular Weight423.72 g/mol
Exact Mass421.95
IUPAC Name(5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(Cl)c2)S1
InChIInChI=1S/C17H12BrClN2O2S/c18-12-4-5-14(23-9-10-2-1-3-13(19)6-10)11(7-12)8-15-16(22)21-17(20)24-15/h1-8H,9H2,(H2,20,21,22)/b15-8-
InChIKeyUYOUPPXNBLVYCR-NVNXTCNLSA-N
XLogP4.82
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.72
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_D(8)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792400
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 16634009
(5Z)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137155679
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127606
5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599748
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135496013
[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidenehydrazine
CID 168530433
(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137051193
ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 138388076
5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929744
(5Z)-5-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 156601185
(5Z)-2-imino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 154777666

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 138388084) is (5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(Cl)c2)S1.
What is the InChIKey of (5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is UYOUPPXNBLVYCR-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H12BrClN2O2S/c18-12-4-5-14(23-9-10-2-1-3-13(19)6-10)11(7-12)8-15-16(22)21-17(20)24-15/h1-8H,9H2,(H2,20,21,22)/b15-8-.
What are the key properties of (5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
(5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 423.72 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 138388084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).