6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C22H18N4O5S — CID 4563917

About 6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4563917) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 4563917
• Molecular Formula: C22H18N4O5S
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.10
• IUPAC Name: 6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc3c(c2)OCO3)C(=O)N=C2SC(Cc3ccc(OC)c(OC)c3)=NN21
• InChI: InChI=1S/C22H18N4O5S/c1-28-15-5-3-13(8-17(15)29-2)10-19-25-26-20(23)14(21(27)24-22(26)32-19)7-12-4-6-16-18(9-12)31-11-30-16/h3-9,23H,10-11H2,1-2H3/b14-7?,23-20+
• InChIKey: YFIOUVYNTGPHKA-YHNINIMBSA-N
• XLogP: 3.29
• TPSA: 105.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	3.29
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4563917) is 6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc3c(c2)OCO3)C(=O)N=C2SC(Cc3ccc(OC)c(OC)c3)=NN21.

What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is YFIOUVYNTGPHKA-YHNINIMBSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-28-15-5-3-13(8-17(15)29-2)10-19-25-26-20(23)14(21(27)24-22(26)32-19)7-12-4-6-16-18(9-12)31-11-30-16/h3-9,23H,10-11H2,1-2H3/b14-7?,23-20+.

What are the key properties of 6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 450.48 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4563917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).