2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C25H19FN4O4S — CID 3436056

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(-c3ccc(F)cc3)o2)C(=O)N=C2SC(Cc3ccc(OC)c(OC)c3)=NN21
InChIInChI=1S/C25H19FN4O4S/c1-32-20-9-3-14(11-21(20)33-2)12-22-29-30-23(27)18(24(31)28-25(30)35-22)13-17-8-10-19(34-17)15-4-6-16(26)7-5-15/h3-11,13,27H,12H2,1-2H3/b18-13?,27-23+
InChIKeyHMIOKVUJHILPRM-DWXTZXKOSA-N
MW490.52 g/mol
LogP4.96
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3436056) has the molecular formula C25H19FN4O4S and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3436056
Molecular FormulaC25H19FN4O4S
Molecular Weight490.52 g/mol
Exact Mass490.11
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(-c3ccc(F)cc3)o2)C(=O)N=C2SC(Cc3ccc(OC)c(OC)c3)=NN21
InChIInChI=1S/C25H19FN4O4S/c1-32-20-9-3-14(11-21(20)33-2)12-22-29-30-23(27)18(24(31)28-25(30)35-22)13-17-8-10-19(34-17)15-4-6-16(26)7-5-15/h3-11,13,27H,12H2,1-2H3/b18-13?,27-23+
InChIKeyHMIOKVUJHILPRM-DWXTZXKOSA-N
XLogP4.96
TPSA100.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(6Z)-6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6534000
(6E)-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6286262
(6E)-2-[(3,4-diethoxyphenyl)methyl]-6-[(4-fluorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5294024
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
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
4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
CID 1214196
6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2929335
(6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499046
(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
4-[5-[[5-imino-2-[(3-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
CID 4018072
6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1337161
[4-[[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 2912504

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3436056) is 2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(-c3ccc(F)cc3)o2)C(=O)N=C2SC(Cc3ccc(OC)c(OC)c3)=NN21.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is HMIOKVUJHILPRM-DWXTZXKOSA-N. The full InChI is InChI=1S/C25H19FN4O4S/c1-32-20-9-3-14(11-21(20)33-2)12-22-29-30-23(27)18(24(31)28-25(30)35-22)13-17-8-10-19(34-17)15-4-6-16(26)7-5-15/h3-11,13,27H,12H2,1-2H3/b18-13?,27-23+.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 490.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3436056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).