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

C29H24Cl2N4O3S — CID 6312953

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

(6Z)-6-[[3,5-dichloro-4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6312953) has the molecular formula C29H24Cl2N4O3S and a molecular weight of 579.51 g/mol. Its IUPAC name is (6Z)-6-[[3,5-dichloro-4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[3,5-dichloro-4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6312953
• Molecular Formula: C29H24Cl2N4O3S
• Molecular Weight: 579.51 g/mol
• Exact Mass: 578.09
• IUPAC Name: (6Z)-6-[[3,5-dichloro-4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cc(Cl)c(OCCOc3ccc(C)c(C)c3)c(Cl)c2)/C(=O)N=C2SC(c3ccc(C)cc3)=NN2/1
• InChI: InChI=1S/C29H24Cl2N4O3S/c1-16-4-7-20(8-5-16)28-34-35-26(32)22(27(36)33-29(35)39-28)13-19-14-23(30)25(24(31)15-19)38-11-10-37-21-9-6-17(2)18(3)12-21/h4-9,12-15,32H,10-11H2,1-3H3/b22-13-,32-26-
• InChIKey: TUXTYFKMLKOEDR-PYRPFXRSSA-N
• XLogP: 7.04
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.51
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[3,5-dichloro-4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[3,5-dichloro-4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6312953) is (6Z)-6-[[3,5-dichloro-4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[3,5-dichloro-4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[3,5-dichloro-4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(Cl)c(OCCOc3ccc(C)c(C)c3)c(Cl)c2)/C(=O)N=C2SC(c3ccc(C)cc3)=NN2/1.

What is the InChIKey of (6Z)-6-[[3,5-dichloro-4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is TUXTYFKMLKOEDR-PYRPFXRSSA-N. The full InChI is InChI=1S/C29H24Cl2N4O3S/c1-16-4-7-20(8-5-16)28-34-35-26(32)22(27(36)33-29(35)39-28)13-19-14-23(30)25(24(31)15-19)38-11-10-37-21-9-6-17(2)18(3)12-21/h4-9,12-15,32H,10-11H2,1-3H3/b22-13-,32-26-.

What are the key properties of (6Z)-6-[[3,5-dichloro-4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6Z)-6-[[3,5-dichloro-4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 579.51 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[3,5-dichloro-4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6312953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).