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

C21H19N5OS — CID 2583586

IUPAC(6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(N(C)C)cc2)/C(=O)N=C2SC(c3cccc(C)c3)=NN2/1
InChIInChI=1S/C21H19N5OS/c1-13-5-4-6-15(11-13)20-24-26-18(22)17(19(27)23-21(26)28-20)12-14-7-9-16(10-8-14)25(2)3/h4-12,22H,1-3H3/b17-12-,22-18-
InChIKeyWLSUCYAKNUSPQJ-RAHLPMSYSA-N
MW389.48 g/mol
LogP3.73
Rot. Bonds3

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

(6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2583586) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2583586
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name(6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(N(C)C)cc2)/C(=O)N=C2SC(c3cccc(C)c3)=NN2/1
InChIInChI=1S/C21H19N5OS/c1-13-5-4-6-15(11-13)20-24-26-18(22)17(19(27)23-21(26)28-20)12-14-7-9-16(10-8-14)25(2)3/h4-12,22H,1-3H3/b17-12-,22-18-
InChIKeyWLSUCYAKNUSPQJ-RAHLPMSYSA-N
XLogP3.73
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.73
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': 'anil_di_alk_B(251)', '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-benzylidene-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 847136
(6E)-5-imino-2-(3-methylphenyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2301409
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2301065
6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3773463
2-(1,3-benzodioxol-5-yl)-5-imino-6-[(4-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3632305
5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2895092
(6Z)-5-imino-2-phenyl-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2278421
5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007087
(6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6153230
(6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46258236
5-imino-2-(4-methylphenyl)-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2900995
2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4219591

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2583586) is (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(N(C)C)cc2)/C(=O)N=C2SC(c3cccc(C)c3)=NN2/1.
What is the InChIKey of (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is WLSUCYAKNUSPQJ-RAHLPMSYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-13-5-4-6-15(11-13)20-24-26-18(22)17(19(27)23-21(26)28-20)12-14-7-9-16(10-8-14)25(2)3/h4-12,22H,1-3H3/b17-12-,22-18-.
What are the key properties of (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 389.48 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2583586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).