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

C19H17N5OS2 — CID 1022176

IUPAC6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(N(C)C)cc2)C(=O)N=C2SC(Cc3cccs3)=NN21
InChIInChI=1S/C19H17N5OS2/c1-23(2)13-7-5-12(6-8-13)10-15-17(20)24-19(21-18(15)25)27-16(22-24)11-14-4-3-9-26-14/h3-10,20H,11H2,1-2H3/b15-10?,20-17+
InChIKeyYBNWLXOEZBMKJB-ZGYOFCACSA-N
MW395.51 g/mol
LogP3.68
Rot. Bonds4

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

6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 1022176) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID1022176
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC Name6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(N(C)C)cc2)C(=O)N=C2SC(Cc3cccs3)=NN21
InChIInChI=1S/C19H17N5OS2/c1-23(2)13-7-5-12(6-8-13)10-15-17(20)24-19(21-18(15)25)27-16(22-24)11-14-4-3-9-26-14/h3-10,20H,11H2,1-2H3/b15-10?,20-17+
InChIKeyYBNWLXOEZBMKJB-ZGYOFCACSA-N
XLogP3.68
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.68
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': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[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

6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3773463
(6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727857
(6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2583586
6-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3881957
2-ethyl-5-imino-6-[(4-methoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 921515
2-ethyl-5-imino-6-[[4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5202181
2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4273421
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499110
(6E)-6-[[4-(diethylamino)phenyl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252645
2-ethyl-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007046
(6E)-2-[(3,4-diethoxyphenyl)methyl]-6-[(4-fluorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5294024
(6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259915

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 1022176) is 6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(N(C)C)cc2)C(=O)N=C2SC(Cc3cccs3)=NN21.
What is the InChIKey of 6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is YBNWLXOEZBMKJB-ZGYOFCACSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-23(2)13-7-5-12(6-8-13)10-15-17(20)24-19(21-18(15)25)27-16(22-24)11-14-4-3-9-26-14/h3-10,20H,11H2,1-2H3/b15-10?,20-17+.
What are the key properties of 6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 395.51 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 1022176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).