(6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C18H12BrN3O2S — CID 6511434

IUPAC(6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(-c3ccc(Br)cc3)o2)/C(=O)N=C2SC(C)=CN2/1
InChIInChI=1S/C18H12BrN3O2S/c1-10-9-22-16(20)14(17(23)21-18(22)25-10)8-13-6-7-15(24-13)11-2-4-12(19)5-3-11/h2-9,20H,1H3/b14-8-,20-16-
InChIKeyQVJRLTBZYUINTN-JWQHHXQUSA-N
MW414.28 g/mol
LogP4.88
Rot. Bonds2

About (6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6511434) has the molecular formula C18H12BrN3O2S and a molecular weight of 414.28 g/mol. Its IUPAC name is (6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID6511434
Molecular FormulaC18H12BrN3O2S
Molecular Weight414.28 g/mol
Exact Mass412.98
IUPAC Name(6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(-c3ccc(Br)cc3)o2)/C(=O)N=C2SC(C)=CN2/1
InChIInChI=1S/C18H12BrN3O2S/c1-10-9-22-16(20)14(17(23)21-18(22)25-10)8-13-6-7-15(24-13)11-2-4-12(19)5-3-11/h2-9,20H,1H3/b14-8-,20-16-
InChIKeyQVJRLTBZYUINTN-JWQHHXQUSA-N
XLogP4.88
TPSA69.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1007237
5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3380605
(6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 45106292
6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3822764
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
5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3594706
6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1337161
(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
(6Z)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6380922
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
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
(6E)-6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260094

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 6511434) is (6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(-c3ccc(Br)cc3)o2)/C(=O)N=C2SC(C)=CN2/1.
What is the InChIKey of (6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is QVJRLTBZYUINTN-JWQHHXQUSA-N. The full InChI is InChI=1S/C18H12BrN3O2S/c1-10-9-22-16(20)14(17(23)21-18(22)25-10)8-13-6-7-15(24-13)11-2-4-12(19)5-3-11/h2-9,20H,1H3/b14-8-,20-16-.
What are the key properties of (6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 414.28 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6511434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).