ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride

C16H13ClN2O5S2 — CID 5351418

IUPACethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride
SMILESCCOC(=O)c1sc2[n+](c1C)C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)S2.[Cl-]
InChIInChI=1S/C16H13N2O5S2.ClH/c1-3-23-15(20)13-9(2)17-14(19)12(24-16(17)25-13)8-10-4-6-11(7-5-10)18(21)22;/h4-8H,3H2,1-2H3;1H/q+1;/p-1/b12-8-;
InChIKeyHDUTUBSFSSJUDV-JCTPKUEWSA-M
MW412.88 g/mol
LogP0.22
Rot. Bonds4

About ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride

ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride (PubChem CID 5351418) has the molecular formula C16H13ClN2O5S2 and a molecular weight of 412.88 g/mol. Its IUPAC name is ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride.

Molecular Properties

Compound Nameethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride
PubChem CID5351418
Molecular FormulaC16H13ClN2O5S2
Molecular Weight412.88 g/mol
Exact Mass412.00
IUPAC Nameethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride
SMILESCCOC(=O)c1sc2[n+](c1C)C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)S2.[Cl-]
InChIInChI=1S/C16H13N2O5S2.ClH/c1-3-23-15(20)13-9(2)17-14(19)12(24-16(17)25-13)8-10-4-6-11(7-5-10)18(21)22;/h4-8H,3H2,1-2H3;1H/q+1;/p-1/b12-8-;
InChIKeyHDUTUBSFSSJUDV-JCTPKUEWSA-M
XLogP0.22
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 50.22
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride?
The IUPAC name of 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) is ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride.
What is the SMILES notation for ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride?
The canonical SMILES for ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride is CCOC(=O)c1sc2[n+](c1C)C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)S2.[Cl-].
What is the InChIKey of ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride?
The InChIKey is HDUTUBSFSSJUDV-JCTPKUEWSA-M. The full InChI is InChI=1S/C16H13N2O5S2.ClH/c1-3-23-15(20)13-9(2)17-14(19)12(24-16(17)25-13)8-10-4-6-11(7-5-10)18(21)22;/h4-8H,3H2,1-2H3;1H/q+1;/p-1/b12-8-;.
What are the key properties of ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride?
ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride has a molecular weight of 412.88 g/mol, XLogP of 0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride is sourced from PubChem (CID 5351418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).