(6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide

C18H11BrN3O5S2+ — CID 126957999

IUPAC(6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide
SMILESBr.O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)Sc2scc(-c3cccc([N+](=O)[O-])c3)[n+]21
InChIInChI=1S/C18H10N3O5S2.BrH/c22-17-16(8-11-4-6-13(7-5-11)20(23)24)28-18-19(17)15(10-27-18)12-2-1-3-14(9-12)21(25)26;/h1-10H;1H/q+1;/b16-8+;
InChIKeyPLRDIMYARYIEAC-OHGISNTKSA-N
MW493.34 g/mol
LogP4.88
Rot. Bonds4

About (6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide

(6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide (PubChem CID 126957999) has the molecular formula C18H11BrN3O5S2+ and a molecular weight of 493.34 g/mol. Its IUPAC name is (6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide.

Molecular Properties

Compound Name(6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide
PubChem CID126957999
Molecular FormulaC18H11BrN3O5S2+
Molecular Weight493.34 g/mol
Exact Mass491.93
IUPAC Name(6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide
SMILESBr.O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)Sc2scc(-c3cccc([N+](=O)[O-])c3)[n+]21
InChIInChI=1S/C18H10N3O5S2.BrH/c22-17-16(8-11-4-6-13(7-5-11)20(23)24)28-18-19(17)15(10-27-18)12-2-1-3-14(9-12)21(25)26;/h1-10H;1H/q+1;/b16-8+;
InChIKeyPLRDIMYARYIEAC-OHGISNTKSA-N
XLogP4.88
TPSA107.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.34
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', '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'}, {'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
(6E)-3-methyl-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride
CID 50986628
(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
(5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 2097942
ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride
CID 5351418
N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide
CID 15829186
3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6201045
(5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137206884
(5E)-3-(3-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6092372
(5Z)-5-[(4-nitrophenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 7454864
(5Z)-3-(3-hydroxyphenyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 7658382
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202

Frequently Asked Questions

What is the IUPAC name of (6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide?
The IUPAC name of (6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide (CID 126957999) is (6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide.
What is the SMILES notation for (6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide?
The canonical SMILES for (6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide is Br.O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)Sc2scc(-c3cccc([N+](=O)[O-])c3)[n+]21.
What is the InChIKey of (6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide?
The InChIKey is PLRDIMYARYIEAC-OHGISNTKSA-N. The full InChI is InChI=1S/C18H10N3O5S2.BrH/c22-17-16(8-11-4-6-13(7-5-11)20(23)24)28-18-19(17)15(10-27-18)12-2-1-3-14(9-12)21(25)26;/h1-10H;1H/q+1;/b16-8+;.
What are the key properties of (6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide?
(6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide has a molecular weight of 493.34 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide is sourced from PubChem (CID 126957999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).