7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C19H13F3N4O3S — CID 4678397

IUPAC7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESO=c1c(=Cc2ccc([N+](=O)[O-])cc2)sc2n1CN(c1cccc(C(F)(F)F)c1)CN=2
InChIInChI=1S/C19H13F3N4O3S/c20-19(21,22)13-2-1-3-15(9-13)24-10-23-18-25(11-24)17(27)16(30-18)8-12-4-6-14(7-5-12)26(28)29/h1-9H,10-11H2
InChIKeyAHOCMWZCLBWOJM-UHFFFAOYSA-N
MW434.40 g/mol
LogP2.72
Rot. Bonds3

About 7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 4678397) has the molecular formula C19H13F3N4O3S and a molecular weight of 434.40 g/mol. Its IUPAC name is 7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID4678397
Molecular FormulaC19H13F3N4O3S
Molecular Weight434.40 g/mol
Exact Mass434.07
IUPAC Name7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESO=c1c(=Cc2ccc([N+](=O)[O-])cc2)sc2n1CN(c1cccc(C(F)(F)F)c1)CN=2
InChIInChI=1S/C19H13F3N4O3S/c20-19(21,22)13-2-1-3-15(9-13)24-10-23-18-25(11-24)17(27)16(30-18)8-12-4-6-14(7-5-12)26(28)29/h1-9H,10-11H2
InChIKeyAHOCMWZCLBWOJM-UHFFFAOYSA-N
XLogP2.72
TPSA80.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 4678397) is 7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is O=c1c(=Cc2ccc([N+](=O)[O-])cc2)sc2n1CN(c1cccc(C(F)(F)F)c1)CN=2.
What is the InChIKey of 7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is AHOCMWZCLBWOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3S/c20-19(21,22)13-2-1-3-15(9-13)24-10-23-18-25(11-24)17(27)16(30-18)8-12-4-6-14(7-5-12)26(28)29/h1-9H,10-11H2.
What are the key properties of 7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 434.40 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-nitrophenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 4678397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).