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

C18H12ClN3O2S — CID 1007237

IUPAC6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(-c3ccccc3Cl)o2)C(=O)N=C2SC(C)=CN21
InChIInChI=1S/C18H12ClN3O2S/c1-10-9-22-16(20)13(17(23)21-18(22)25-10)8-11-6-7-15(24-11)12-4-2-3-5-14(12)19/h2-9,20H,1H3/b13-8?,20-16+
InChIKeyNFZAFRCHINXLPB-GXOKJZEKSA-N
MW369.83 g/mol
LogP4.77
Rot. Bonds2

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

6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 1007237) has the molecular formula C18H12ClN3O2S and a molecular weight of 369.83 g/mol. Its IUPAC name is 6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID1007237
Molecular FormulaC18H12ClN3O2S
Molecular Weight369.83 g/mol
Exact Mass369.03
IUPAC Name6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(-c3ccccc3Cl)o2)C(=O)N=C2SC(C)=CN21
InChIInChI=1S/C18H12ClN3O2S/c1-10-9-22-16(20)13(17(23)21-18(22)25-10)8-11-6-7-15(24-11)12-4-2-3-5-14(12)19/h2-9,20H,1H3/b13-8?,20-16+
InChIKeyNFZAFRCHINXLPB-GXOKJZEKSA-N
XLogP4.77
TPSA69.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 54.77
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

(6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6511434
(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
5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3380605
(6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46252309
ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 3420592
methyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 46499025
methyl 2-[5-[(Z)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 46498772
(6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1007221
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7494070
methyl 2-[5-[[5-imino-2-[(2-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 3822806
(6E)-6-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6368189
(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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 1007237) is 6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(-c3ccccc3Cl)o2)C(=O)N=C2SC(C)=CN21.
What is the InChIKey of 6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is NFZAFRCHINXLPB-GXOKJZEKSA-N. The full InChI is InChI=1S/C18H12ClN3O2S/c1-10-9-22-16(20)13(17(23)21-18(22)25-10)8-11-6-7-15(24-11)12-4-2-3-5-14(12)19/h2-9,20H,1H3/b13-8?,20-16+.
What are the key properties of 6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 369.83 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 1007237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).