(6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C19H15BrN4O2S — CID 41121318

IUPAC(6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(Br)o2)/C(=O)N=C2SC([C@H](CC)c3ccccc3)=NN2/1
InChIInChI=1S/C19H15BrN4O2S/c1-2-13(11-6-4-3-5-7-11)18-23-24-16(21)14(17(25)22-19(24)27-18)10-12-8-9-15(20)26-12/h3-10,13,21H,2H2,1H3/b14-10+,21-16-/t13-/m1/s1
InChIKeySHXFWSCQKGJCEF-NKHVRZQDSA-N
MW443.33 g/mol
LogP4.86
Rot. Bonds4

About (6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 41121318) has the molecular formula C19H15BrN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is (6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID41121318
Molecular FormulaC19H15BrN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.01
IUPAC Name(6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(Br)o2)/C(=O)N=C2SC([C@H](CC)c3ccccc3)=NN2/1
InChIInChI=1S/C19H15BrN4O2S/c1-2-13(11-6-4-3-5-7-11)18-23-24-16(21)14(17(25)22-19(24)27-18)10-12-8-9-15(20)26-12/h3-10,13,21H,2H2,1H3/b14-10+,21-16-/t13-/m1/s1
InChIKeySHXFWSCQKGJCEF-NKHVRZQDSA-N
XLogP4.86
TPSA82.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[5-[(E)-[5-imino-7-oxo-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
CID 41222179
6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4271693
[4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate
CID 2939455
(6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253152
(6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46257347
6-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3780565
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5292531
(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6181664
(6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254879
(6E)-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252634
(6Z)-6-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5349764
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

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 41121318) is (6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(Br)o2)/C(=O)N=C2SC([C@H](CC)c3ccccc3)=NN2/1.
What is the InChIKey of (6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is SHXFWSCQKGJCEF-NKHVRZQDSA-N. The full InChI is InChI=1S/C19H15BrN4O2S/c1-2-13(11-6-4-3-5-7-11)18-23-24-16(21)14(17(25)22-19(24)27-18)10-12-8-9-15(20)26-12/h3-10,13,21H,2H2,1H3/b14-10+,21-16-/t13-/m1/s1.
What are the key properties of (6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 443.33 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 41121318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).