(6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C15H13FN4OS — CID 5410235

IUPAC(6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(F)cc2)/C(=O)N=C2SC(C(C)C)=NN2/1
InChIInChI=1S/C15H13FN4OS/c1-8(2)14-19-20-12(17)11(13(21)18-15(20)22-14)7-9-3-5-10(16)6-4-9/h3-8,17H,1-2H3/b11-7-,17-12-
InChIKeyFDFLECZWRPWEOS-HZYODZECSA-N
MW316.36 g/mol
LogP3.10
Rot. Bonds2

About (6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 5410235) has the molecular formula C15H13FN4OS and a molecular weight of 316.36 g/mol. Its IUPAC name is (6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID5410235
Molecular FormulaC15H13FN4OS
Molecular Weight316.36 g/mol
Exact Mass316.08
IUPAC Name(6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(F)cc2)/C(=O)N=C2SC(C(C)C)=NN2/1
InChIInChI=1S/C15H13FN4OS/c1-8(2)14-19-20-12(17)11(13(21)18-15(20)22-14)7-9-3-5-10(16)6-4-9/h3-8,17H,1-2H3/b11-7-,17-12-
InChIKeyFDFLECZWRPWEOS-HZYODZECSA-N
XLogP3.10
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.10
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

5-imino-6-[[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892472
[4-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate
CID 35209941
6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3963008
6-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4301821
6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4138251
6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3961843
(6Z)-5-imino-2-phenyl-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2278421
(6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259909
5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3725791
(6Z)-5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5292522
(6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253179
(6Z)-6-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499085

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 5410235) is (6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(F)cc2)/C(=O)N=C2SC(C(C)C)=NN2/1.
What is the InChIKey of (6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is FDFLECZWRPWEOS-HZYODZECSA-N. The full InChI is InChI=1S/C15H13FN4OS/c1-8(2)14-19-20-12(17)11(13(21)18-15(20)22-14)7-9-3-5-10(16)6-4-9/h3-8,17H,1-2H3/b11-7-,17-12-.
What are the key properties of (6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 316.36 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 5410235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).