(5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C25H20N4O4S — CID 6124556

IUPAC(5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)(C)c1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n3n2)cc1
InChIInChI=1S/C25H20N4O4S/c1-25(2,3)17-9-7-15(8-10-17)22-26-24-28(27-22)23(30)21(34-24)14-19-11-12-20(33-19)16-5-4-6-18(13-16)29(31)32/h4-14H,1-3H3/b21-14-
InChIKeyMYCYXXQUQUVAKK-STZFKDTASA-N
MW472.53 g/mol
LogP4.83
Rot. Bonds4

About (5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6124556) has the molecular formula C25H20N4O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is (5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6124556
Molecular FormulaC25H20N4O4S
Molecular Weight472.53 g/mol
Exact Mass472.12
IUPAC Name(5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)(C)c1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n3n2)cc1
InChIInChI=1S/C25H20N4O4S/c1-25(2,3)17-9-7-15(8-10-17)22-26-24-28(27-22)23(30)21(34-24)14-19-11-12-20(33-19)16-5-4-6-18(13-16)29(31)32/h4-14H,1-3H3/b21-14-
InChIKeyMYCYXXQUQUVAKK-STZFKDTASA-N
XLogP4.83
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6124556) is (5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(C)(C)c1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n3n2)cc1.
What is the InChIKey of (5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is MYCYXXQUQUVAKK-STZFKDTASA-N. The full InChI is InChI=1S/C25H20N4O4S/c1-25(2,3)17-9-7-15(8-10-17)22-26-24-28(27-22)23(30)21(34-24)14-19-11-12-20(33-19)16-5-4-6-18(13-16)29(31)32/h4-14H,1-3H3/b21-14-.
What are the key properties of (5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 472.53 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6124556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).