3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C17H13N5O3S — CID 1343637

IUPAC3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESO=c1c(=Cc2ccncc2)sc2n1CN(c1cccc([N+](=O)[O-])c1)CN=2
InChIInChI=1S/C17H13N5O3S/c23-16-15(8-12-4-6-18-7-5-12)26-17-19-10-20(11-21(16)17)13-2-1-3-14(9-13)22(24)25/h1-9H,10-11H2
InChIKeyGWWNOTQEAURFDG-UHFFFAOYSA-N
MW367.39 g/mol
LogP1.10
Rot. Bonds3

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

3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 1343637) has the molecular formula C17H13N5O3S and a molecular weight of 367.39 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID1343637
Molecular FormulaC17H13N5O3S
Molecular Weight367.39 g/mol
Exact Mass367.07
IUPAC Name3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESO=c1c(=Cc2ccncc2)sc2n1CN(c1cccc([N+](=O)[O-])c1)CN=2
InChIInChI=1S/C17H13N5O3S/c23-16-15(8-12-4-6-18-7-5-12)26-17-19-10-20(11-21(16)17)13-2-1-3-14(9-13)22(24)25/h1-9H,10-11H2
InChIKeyGWWNOTQEAURFDG-UHFFFAOYSA-N
XLogP1.10
TPSA93.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 51.10
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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Related Compounds

3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 2904003
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
3-(3-bromophenyl)-7-(pyridin-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1302576
(7Z)-7-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1049721
(7Z)-3-(3-fluorophenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 5421117
3-(3-bromophenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 2938778
3-(3-fluorophenyl)-7-(pyridin-1-ium-3-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 5141832
7-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3541314
7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3528481
(7E)-7-[(2-chlorophenyl)methylidene]-3-phenyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 155565523
(7Z)-7-[(3-chlorophenyl)methylidene]-3-(4-fluorophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1310748
(7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1422544

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 1343637) is 3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is O=c1c(=Cc2ccncc2)sc2n1CN(c1cccc([N+](=O)[O-])c1)CN=2.
What is the InChIKey of 3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is GWWNOTQEAURFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3S/c23-16-15(8-12-4-6-18-7-5-12)26-17-19-10-20(11-21(16)17)13-2-1-3-14(9-13)22(24)25/h1-9H,10-11H2.
What are the key properties of 3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 367.39 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 1343637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).