(6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C22H14F3N5OS — CID 6313446

IUPAC(6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2Cc2cccc3ccccc23)/C(=O)N=C2SC(C(F)(F)F)=NN2/1
InChIInChI=1S/C22H14F3N5OS/c23-22(24,25)20-28-30-18(26)17(19(31)27-21(30)32-20)11-15-8-4-10-29(15)12-14-7-3-6-13-5-1-2-9-16(13)14/h1-11,26H,12H2/b17-11-,26-18-
InChIKeySYQRSPOACIIJRI-HRMDVKPESA-N
MW453.45 g/mol
LogP4.87
Rot. Bonds3

About (6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6313446) has the molecular formula C22H14F3N5OS and a molecular weight of 453.45 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID6313446
Molecular FormulaC22H14F3N5OS
Molecular Weight453.45 g/mol
Exact Mass453.09
IUPAC Name(6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2Cc2cccc3ccccc23)/C(=O)N=C2SC(C(F)(F)F)=NN2/1
InChIInChI=1S/C22H14F3N5OS/c23-22(24,25)20-28-30-18(26)17(19(31)27-21(30)32-20)11-15-8-4-10-29(15)12-14-7-3-6-13-5-1-2-9-16(13)14/h1-11,26H,12H2/b17-11-,26-18-
InChIKeySYQRSPOACIIJRI-HRMDVKPESA-N
XLogP4.87
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6Z)-5-imino-6-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2284405
5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2898782
(6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6057642
2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2896010
6-[(3-bromophenyl)methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2898646
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-2-[(2-methylphenoxy)methyl]-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6533057
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)-2-ethyl-5-imino-6-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252984
6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1337161
(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
1-(naphthalen-1-ylmethyl)pyrrole-2-carbaldehyde
CID 974670

Frequently Asked Questions

What is the IUPAC name of (6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (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) is (6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cccn2Cc2cccc3ccccc23)/C(=O)N=C2SC(C(F)(F)F)=NN2/1.
What is the InChIKey of (6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is SYQRSPOACIIJRI-HRMDVKPESA-N. The full InChI is InChI=1S/C22H14F3N5OS/c23-22(24,25)20-28-30-18(26)17(19(31)27-21(30)32-20)11-15-8-4-10-29(15)12-14-7-3-6-13-5-1-2-9-16(13)14/h1-11,26H,12H2/b17-11-,26-18-.
What are the key properties of (6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 453.45 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-imino-6-[[1-(naphthalen-1-ylmethyl)pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6313446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).