(6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one

C18H10Cl2N2O3S2 — CID 20842416

IUPAC(6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2Cl)Sc2scc(-c3cccc(N([O-])O)c3)[n+]21
InChIInChI=1S/C18H10Cl2N2O3S2/c19-12-5-4-10(14(20)8-12)7-16-17(23)21-15(9-26-18(21)27-16)11-2-1-3-13(6-11)22(24)25/h1-9,24H/b16-7-
InChIKeyJXLGCIDKJGGLRJ-APSNUPSMSA-N
MW437.33 g/mol
LogP5.49
Rot. Bonds3

About (6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one

(6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one (PubChem CID 20842416) has the molecular formula C18H10Cl2N2O3S2 and a molecular weight of 437.33 g/mol. Its IUPAC name is (6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one.

Molecular Properties

Compound Name(6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one
PubChem CID20842416
Molecular FormulaC18H10Cl2N2O3S2
Molecular Weight437.33 g/mol
Exact Mass435.95
IUPAC Name(6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2Cl)Sc2scc(-c3cccc(N([O-])O)c3)[n+]21
InChIInChI=1S/C18H10Cl2N2O3S2/c19-12-5-4-10(14(20)8-12)7-16-17(23)21-15(9-26-18(21)27-16)11-2-1-3-13(6-11)22(24)25/h1-9,24H/b16-7-
InChIKeyJXLGCIDKJGGLRJ-APSNUPSMSA-N
XLogP5.49
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.33
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride
CID 5351414
(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 11754368
5-[(2,4-dichlorophenyl)methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 135432394
3-tert-butyl-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515021
(2E)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-methyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-one
CID 5351417
(5E)-2-(3-chlorophenyl)imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137062838
2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 126208913
(5Z)-3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840531
3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 7323588
(E)-3-(2,4-dichlorophenyl)-N,N-diphenylprop-2-enamide
CID 2343564
(3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one
CID 134105265
2-[(2,4-dichlorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 943159

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one?
The IUPAC name of (6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one (CID 20842416) is (6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one.
What is the SMILES notation for (6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one?
The canonical SMILES for (6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one is O=C1/C(=C/c2ccc(Cl)cc2Cl)Sc2scc(-c3cccc(N([O-])O)c3)[n+]21.
What is the InChIKey of (6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one?
The InChIKey is JXLGCIDKJGGLRJ-APSNUPSMSA-N. The full InChI is InChI=1S/C18H10Cl2N2O3S2/c19-12-5-4-10(14(20)8-12)7-16-17(23)21-15(9-26-18(21)27-16)11-2-1-3-13(6-11)22(24)25/h1-9,24H/b16-7-.
What are the key properties of (6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one?
(6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one has a molecular weight of 437.33 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(2,4-dichlorophenyl)methylidene]-3-[3-[hydroxy(oxido)amino]phenyl]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one is sourced from PubChem (CID 20842416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).