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

C13H9ClN2O3S2 — CID 50986628

IUPAC(6E)-3-methyl-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride
SMILESCc1csc2[n+]1C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)S2.[Cl-]
InChIInChI=1S/C13H9N2O3S2.ClH/c1-8-7-19-13-14(8)12(16)11(20-13)6-9-2-4-10(5-3-9)15(17)18;/h2-7H,1H3;1H/q+1;/p-1/b11-6+;
InChIKeyZWZLTMVNZSBOCE-ICSBZGNSSA-M
MW340.81 g/mol
LogP0.04
Rot. Bonds2

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

(6E)-3-methyl-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride (PubChem CID 50986628) has the molecular formula C13H9ClN2O3S2 and a molecular weight of 340.81 g/mol. Its IUPAC name is (6E)-3-methyl-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride.

Molecular Properties

Compound Name(6E)-3-methyl-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride
PubChem CID50986628
Molecular FormulaC13H9ClN2O3S2
Molecular Weight340.81 g/mol
Exact Mass339.97
IUPAC Name(6E)-3-methyl-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride
SMILESCc1csc2[n+]1C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)S2.[Cl-]
InChIInChI=1S/C13H9N2O3S2.ClH/c1-8-7-19-13-14(8)12(16)11(20-13)6-9-2-4-10(5-3-9)15(17)18;/h2-7H,1H3;1H/q+1;/p-1/b11-6+;
InChIKeyZWZLTMVNZSBOCE-ICSBZGNSSA-M
XLogP0.04
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-nitrophenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one;hydrobromide
CID 126957999
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
(5Z)-5-[(4-nitrophenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 7454864
(5Z)-3-(2-hydroxyethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409386
2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 5344144
(5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 2097942
3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 5340414
(2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2248388
methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2884630
3-methyl-5-[(4-nitrophenyl)methylidene]furan-2-one
CID 131878309
3-butyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3115064

Frequently Asked Questions

What is the IUPAC name of (6E)-3-methyl-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride?
The IUPAC name of (6E)-3-methyl-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride (CID 50986628) is (6E)-3-methyl-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride.
What is the SMILES notation for (6E)-3-methyl-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride?
The canonical SMILES for (6E)-3-methyl-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride is Cc1csc2[n+]1C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)S2.[Cl-].
What is the InChIKey of (6E)-3-methyl-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride?
The InChIKey is ZWZLTMVNZSBOCE-ICSBZGNSSA-M. The full InChI is InChI=1S/C13H9N2O3S2.ClH/c1-8-7-19-13-14(8)12(16)11(20-13)6-9-2-4-10(5-3-9)15(17)18;/h2-7H,1H3;1H/q+1;/p-1/b11-6+;.
What are the key properties of (6E)-3-methyl-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride?
(6E)-3-methyl-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride has a molecular weight of 340.81 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3-methyl-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one chloride is sourced from PubChem (CID 50986628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).