methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate

C21H18N4O4S — CID 989461

About methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate

methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 989461) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
• PubChem CID: 989461
• Molecular Formula: C21H18N4O4S
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.10
• IUPAC Name: methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
• SMILES: [H]/N=C1\C(=Cc2ccc(-c3ccc(C(=O)OC)cc3)o2)C(=O)N=C2SC(CCC)=NN21
• InChI: InChI=1S/C21H18N4O4S/c1-3-4-17-24-25-18(22)15(19(26)23-21(25)30-17)11-14-9-10-16(29-14)12-5-7-13(8-6-12)20(27)28-2/h5-11,22H,3-4H2,1-2H3/b15-11?,22-18+
• InChIKey: HUQWFUMHJMGGNG-NLWXQFARSA-N
• XLogP: 4.15
• TPSA: 108.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate (CID 989461) is methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate is [H]/N=C1\C(=Cc2ccc(-c3ccc(C(=O)OC)cc3)o2)C(=O)N=C2SC(CCC)=NN21.

What is the InChIKey of methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate?

The InChIKey is HUQWFUMHJMGGNG-NLWXQFARSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-3-4-17-24-25-18(22)15(19(26)23-21(25)30-17)11-14-9-10-16(29-14)12-5-7-13(8-6-12)20(27)28-2/h5-11,22H,3-4H2,1-2H3/b15-11?,22-18+.

What are the key properties of methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate?

methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 422.47 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 989461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).