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

C13H6BrF3N4OS — CID 2898646

IUPAC6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cccc(Br)c2)C(=O)N=C2SC(C(F)(F)F)=NN21
InChIInChI=1S/C13H6BrF3N4OS/c14-7-3-1-2-6(4-7)5-8-9(18)21-12(19-10(8)22)23-11(20-21)13(15,16)17/h1-5,18H/b8-5?,18-9+
InChIKeyPCNHHIPPKZCPFK-ZJSWABRYSA-N
MW403.18 g/mol
LogP3.63
Rot. Bonds1

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

6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2898646) has the molecular formula C13H6BrF3N4OS and a molecular weight of 403.18 g/mol. Its IUPAC name is 6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2898646
Molecular FormulaC13H6BrF3N4OS
Molecular Weight403.18 g/mol
Exact Mass401.94
IUPAC Name6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cccc(Br)c2)C(=O)N=C2SC(C(F)(F)F)=NN21
InChIInChI=1S/C13H6BrF3N4OS/c14-7-3-1-2-6(4-7)5-8-9(18)21-12(19-10(8)22)23-11(20-21)13(15,16)17/h1-5,18H/b8-5?,18-9+
InChIKeyPCNHHIPPKZCPFK-ZJSWABRYSA-N
XLogP3.63
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.18
LogP ≤ 53.63
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

6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2910764
5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2898782
6-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3407386
(6E)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46742162
6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3830667
(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2283706
N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide
CID 46254117
(6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6313446
6-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3471058
(6Z)-5-imino-6-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2284405
6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1337161
6-[[3-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3399558

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2898646) is 6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cccc(Br)c2)C(=O)N=C2SC(C(F)(F)F)=NN21.
What is the InChIKey of 6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is PCNHHIPPKZCPFK-ZJSWABRYSA-N. The full InChI is InChI=1S/C13H6BrF3N4OS/c14-7-3-1-2-6(4-7)5-8-9(18)21-12(19-10(8)22)23-11(20-21)13(15,16)17/h1-5,18H/b8-5?,18-9+.
What are the key properties of 6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 403.18 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2898646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).