3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one

C19H14N4O5S — CID 5106938

IUPAC3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
SMILESCOc1ccc(-c2nnc3sc(=Cc4ccc([N+](=O)[O-])cc4)c(=O)n23)cc1OC
InChIInChI=1S/C19H14N4O5S/c1-27-14-8-5-12(10-15(14)28-2)17-20-21-19-22(17)18(24)16(29-19)9-11-3-6-13(7-4-11)23(25)26/h3-10H,1-2H3
InChIKeyIXOLRBMQGVUNIL-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.29
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one

3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (PubChem CID 5106938) has the molecular formula C19H14N4O5S and a molecular weight of 410.41 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
PubChem CID5106938
Molecular FormulaC19H14N4O5S
Molecular Weight410.41 g/mol
Exact Mass410.07
IUPAC Name3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
SMILESCOc1ccc(-c2nnc3sc(=Cc4ccc([N+](=O)[O-])cc4)c(=O)n23)cc1OC
InChIInChI=1S/C19H14N4O5S/c1-27-14-8-5-12(10-15(14)28-2)17-20-21-19-22(17)18(24)16(29-19)9-11-3-6-13(7-4-11)23(25)26/h3-10H,1-2H3
InChIKeyIXOLRBMQGVUNIL-UHFFFAOYSA-N
XLogP2.29
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (CID 5106938) is 3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is COc1ccc(-c2nnc3sc(=Cc4ccc([N+](=O)[O-])cc4)c(=O)n23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The InChIKey is IXOLRBMQGVUNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O5S/c1-27-14-8-5-12(10-15(14)28-2)17-20-21-19-22(17)18(24)16(29-19)9-11-3-6-13(7-4-11)23(25)26/h3-10H,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one has a molecular weight of 410.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is sourced from PubChem (CID 5106938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).