(5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one

C40H26N8O6S2 — CID 5471792

IUPAC(5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one
SMILESO=C1/C(=C/c2ccccc2[N+](=O)[O-])N=C(c2ccccc2)N1C1Nc2cc3c(cc2S1)NC(N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])N=C1c1ccccc1)S3
InChIInChI=1S/C40H26N8O6S2/c49-37-29(19-25-15-7-9-17-31(25)47(51)52)41-35(23-11-3-1-4-12-23)45(37)39-43-27-21-34-28(22-33(27)55-39)44-40(56-34)46-36(24-13-5-2-6-14-24)42-30(38(46)50)20-26-16-8-10-18-32(26)48(53)54/h1-22,39-40,43-44H/b29-19-,30-20-
InChIKeyBTKSFMWAXFHVPU-NAZWXXJZSA-N
MW778.83 g/mol
LogP7.77
Rot. Bonds8

About (5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one

(5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one (PubChem CID 5471792) has the molecular formula C40H26N8O6S2 and a molecular weight of 778.83 g/mol. Its IUPAC name is (5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one
PubChem CID5471792
Molecular FormulaC40H26N8O6S2
Molecular Weight778.83 g/mol
Exact Mass778.14
IUPAC Name(5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one
SMILESO=C1/C(=C/c2ccccc2[N+](=O)[O-])N=C(c2ccccc2)N1C1Nc2cc3c(cc2S1)NC(N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])N=C1c1ccccc1)S3
InChIInChI=1S/C40H26N8O6S2/c49-37-29(19-25-15-7-9-17-31(25)47(51)52)41-35(23-11-3-1-4-12-23)45(37)39-43-27-21-34-28(22-33(27)55-39)44-40(56-34)46-36(24-13-5-2-6-14-24)42-30(38(46)50)20-26-16-8-10-18-32(26)48(53)54/h1-22,39-40,43-44H/b29-19-,30-20-
InChIKeyBTKSFMWAXFHVPU-NAZWXXJZSA-N
XLogP7.77
TPSA175.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.83
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one?
The IUPAC name of (5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one (CID 5471792) is (5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one?
The canonical SMILES for (5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one is O=C1/C(=C/c2ccccc2[N+](=O)[O-])N=C(c2ccccc2)N1C1Nc2cc3c(cc2S1)NC(N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])N=C1c1ccccc1)S3.
What is the InChIKey of (5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one?
The InChIKey is BTKSFMWAXFHVPU-NAZWXXJZSA-N. The full InChI is InChI=1S/C40H26N8O6S2/c49-37-29(19-25-15-7-9-17-31(25)47(51)52)41-35(23-11-3-1-4-12-23)45(37)39-43-27-21-34-28(22-33(27)55-39)44-40(56-34)46-36(24-13-5-2-6-14-24)42-30(38(46)50)20-26-16-8-10-18-32(26)48(53)54/h1-22,39-40,43-44H/b29-19-,30-20-.
What are the key properties of (5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one?
(5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one has a molecular weight of 778.83 g/mol, XLogP of 7.77, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one is sourced from PubChem (CID 5471792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).