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

C31H30N4O5S — CID 56727180

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

(6Z)-2-[(3,4-dimethoxyphenyl)methyl]-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56727180) has the molecular formula C31H30N4O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is (6Z)-2-[(3,4-dimethoxyphenyl)methyl]-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-2-[(3,4-dimethoxyphenyl)methyl]-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 56727180
• Molecular Formula: C31H30N4O5S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.19
• IUPAC Name: (6Z)-2-[(3,4-dimethoxyphenyl)methyl]-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCCOc3ccc(C)cc3C)cc2)/C(=O)N=C2SC(Cc3ccc(OC)c(OC)c3)=NN2/1
• InChI: InChI=1S/C31H30N4O5S/c1-19-5-11-25(20(2)15-19)40-14-13-39-23-9-6-21(7-10-23)16-24-29(32)35-31(33-30(24)36)41-28(34-35)18-22-8-12-26(37-3)27(17-22)38-4/h5-12,15-17,32H,13-14,18H2,1-4H3/b24-16-,32-29-
• InChIKey: IANWSIINBCSMRL-XXGXLLGDSA-N
• XLogP: 5.64
• TPSA: 105.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-2-[(3,4-dimethoxyphenyl)methyl]-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-2-[(3,4-dimethoxyphenyl)methyl]-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56727180) is (6Z)-2-[(3,4-dimethoxyphenyl)methyl]-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-2-[(3,4-dimethoxyphenyl)methyl]-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCOc3ccc(C)cc3C)cc2)/C(=O)N=C2SC(Cc3ccc(OC)c(OC)c3)=NN2/1.

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

The InChIKey is IANWSIINBCSMRL-XXGXLLGDSA-N. The full InChI is InChI=1S/C31H30N4O5S/c1-19-5-11-25(20(2)15-19)40-14-13-39-23-9-6-21(7-10-23)16-24-29(32)35-31(33-30(24)36)41-28(34-35)18-22-8-12-26(37-3)27(17-22)38-4/h5-12,15-17,32H,13-14,18H2,1-4H3/b24-16-,32-29-.

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

(6Z)-2-[(3,4-dimethoxyphenyl)methyl]-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 570.67 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-2-[(3,4-dimethoxyphenyl)methyl]-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56727180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).