(6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C22H14N4O3S — CID 46258236

IUPAC(6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2coc3ccccc3c2=O)/C(=O)N=C2SC(c3cccc(C)c3)=NN2/1
InChIInChI=1S/C22H14N4O3S/c1-12-5-4-6-13(9-12)21-25-26-19(23)16(20(28)24-22(26)30-21)10-14-11-29-17-8-3-2-7-15(17)18(14)27/h2-11,23H,1H3/b16-10+,23-19-
InChIKeyABXKXZKAHIAATI-WASPXENMSA-N
MW414.45 g/mol
LogP3.77
Rot. Bonds2

About (6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46258236) has the molecular formula C22H14N4O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is (6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46258236
Molecular FormulaC22H14N4O3S
Molecular Weight414.45 g/mol
Exact Mass414.08
IUPAC Name(6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2coc3ccccc3c2=O)/C(=O)N=C2SC(c3cccc(C)c3)=NN2/1
InChIInChI=1S/C22H14N4O3S/c1-12-5-4-6-13(9-12)21-25-26-19(23)16(20(28)24-22(26)30-21)10-14-11-29-17-8-3-2-7-15(17)18(14)27/h2-11,23H,1H3/b16-10+,23-19-
InChIKeyABXKXZKAHIAATI-WASPXENMSA-N
XLogP3.77
TPSA99.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-benzylidene-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 847136
(6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2027562
(6E)-5-imino-2-(3-methylphenyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2301409
(6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2583586
5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2895132
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2301065
(6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46258238
6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3690400
7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 4886012
5-imino-6-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4895236
5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2895092
(6Z)-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2037166

Frequently Asked Questions

What is the IUPAC name of (6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46258236) is (6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2coc3ccccc3c2=O)/C(=O)N=C2SC(c3cccc(C)c3)=NN2/1.
What is the InChIKey of (6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is ABXKXZKAHIAATI-WASPXENMSA-N. The full InChI is InChI=1S/C22H14N4O3S/c1-12-5-4-6-13(9-12)21-25-26-19(23)16(20(28)24-22(26)30-21)10-14-11-29-17-8-3-2-7-15(17)18(14)27/h2-11,23H,1H3/b16-10+,23-19-.
What are the key properties of (6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 414.45 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46258236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).