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

C19H14N4OS — CID 2895132

IUPAC5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccccc2C)C(=O)N=C2SC(c3ccccc3)=NN21
InChIInChI=1S/C19H14N4OS/c1-12-7-5-6-10-14(12)11-15-16(20)23-19(21-17(15)24)25-18(22-23)13-8-3-2-4-9-13/h2-11,20H,1H3/b15-11?,20-16+
InChIKeyLQUMHKUEXYWIMS-NXSONQBVSA-N
MW346.42 g/mol
LogP3.66
Rot. Bonds2

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

5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2895132) has the molecular formula C19H14N4OS and a molecular weight of 346.42 g/mol. Its IUPAC name is 5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2895132
Molecular FormulaC19H14N4OS
Molecular Weight346.42 g/mol
Exact Mass346.09
IUPAC Name5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccccc2C)C(=O)N=C2SC(c3ccccc3)=NN21
InChIInChI=1S/C19H14N4OS/c1-12-7-5-6-10-14(12)11-15-16(20)23-19(21-17(15)24)25-18(22-23)13-8-3-2-4-9-13/h2-11,20H,1H3/b15-11?,20-16+
InChIKeyLQUMHKUEXYWIMS-NXSONQBVSA-N
XLogP3.66
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2277785
6-benzylidene-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 847136
(6Z)-5-imino-2-phenyl-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2278421
[2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 3969878
(6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6153230
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
6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4652914
6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3678900
5-imino-2-(4-methylphenyl)-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2900995
5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2895092
6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3754235
(6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253097

Frequently Asked Questions

What is the IUPAC name of 5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2895132) is 5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccccc2C)C(=O)N=C2SC(c3ccccc3)=NN21.
What is the InChIKey of 5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is LQUMHKUEXYWIMS-NXSONQBVSA-N. The full InChI is InChI=1S/C19H14N4OS/c1-12-7-5-6-10-14(12)11-15-16(20)23-19(21-17(15)24)25-18(22-23)13-8-3-2-4-9-13/h2-11,20H,1H3/b15-11?,20-16+.
What are the key properties of 5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 346.42 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2895132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).