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

C18H15N5O2S — CID 3773463

IUPAC6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(N(C)C)cc2)C(=O)N=C2SC(c3ccco3)=NN21
InChIInChI=1S/C18H15N5O2S/c1-22(2)12-7-5-11(6-8-12)10-13-15(19)23-18(20-16(13)24)26-17(21-23)14-4-3-9-25-14/h3-10,19H,1-2H3/b13-10?,19-15+
InChIKeyONBCVMNCPYZUMI-GQJABLBYSA-N
MW365.42 g/mol
LogP3.01
Rot. Bonds3

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

6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3773463) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3773463
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC Name6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(N(C)C)cc2)C(=O)N=C2SC(c3ccco3)=NN21
InChIInChI=1S/C18H15N5O2S/c1-22(2)12-7-5-11(6-8-12)10-13-15(19)23-18(20-16(13)24)26-17(21-23)14-4-3-9-25-14/h3-10,19H,1-2H3/b13-10?,19-15+
InChIKeyONBCVMNCPYZUMI-GQJABLBYSA-N
XLogP3.01
TPSA85.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.01
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]-2-(furan-2-yl)-5-imino-[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)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2583586
[4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 2181149
(6E)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2024905
6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1022176
(6E)-6-[[1-(3,5-dichlorophenyl)pyrrol-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253082
(6E)-6-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2039616
(6E)-6-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2048995
6-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3725016
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2300437
(6E)-6-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2043936
5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007087
(6Z)-5-imino-2-phenyl-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2278421

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3773463) is 6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(N(C)C)cc2)C(=O)N=C2SC(c3ccco3)=NN21.
What is the InChIKey of 6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is ONBCVMNCPYZUMI-GQJABLBYSA-N. The full InChI is InChI=1S/C18H15N5O2S/c1-22(2)12-7-5-11(6-8-12)10-13-15(19)23-18(20-16(13)24)26-17(21-23)14-4-3-9-25-14/h3-10,19H,1-2H3/b13-10?,19-15+.
What are the key properties of 6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 365.42 g/mol, XLogP of 3.01, 3 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]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3773463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).