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

C19H15N3O2S2 — CID 3380605

IUPAC5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(Sc3ccc(C)cc3)o2)C(=O)N=C2SC(C)=CN21
InChIInChI=1S/C19H15N3O2S2/c1-11-3-6-14(7-4-11)26-16-8-5-13(24-16)9-15-17(20)22-10-12(2)25-19(22)21-18(15)23/h3-10,20H,1-2H3/b15-9?,20-17+
InChIKeyQEMOGOQRJFTSIM-NJSYBMGZSA-N
MW381.48 g/mol
LogP4.91
Rot. Bonds3

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

5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3380605) has the molecular formula C19H15N3O2S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID3380605
Molecular FormulaC19H15N3O2S2
Molecular Weight381.48 g/mol
Exact Mass381.06
IUPAC Name5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(Sc3ccc(C)cc3)o2)C(=O)N=C2SC(C)=CN21
InChIInChI=1S/C19H15N3O2S2/c1-11-3-6-14(7-4-11)26-16-8-5-13(24-16)9-15-17(20)22-10-12(2)25-19(22)21-18(15)23/h3-10,20H,1-2H3/b15-9?,20-17+
InChIKeyQEMOGOQRJFTSIM-NJSYBMGZSA-N
XLogP4.91
TPSA69.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.91
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

(6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6511434
6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1007237
(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-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6518902
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505225
6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3834073
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2300437
(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
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
1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3705921
(6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1007221
(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

Frequently Asked Questions

What is the IUPAC name of 5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 3380605) is 5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(Sc3ccc(C)cc3)o2)C(=O)N=C2SC(C)=CN21.
What is the InChIKey of 5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is QEMOGOQRJFTSIM-NJSYBMGZSA-N. The full InChI is InChI=1S/C19H15N3O2S2/c1-11-3-6-14(7-4-11)26-16-8-5-13(24-16)9-15-17(20)22-10-12(2)25-19(22)21-18(15)23/h3-10,20H,1-2H3/b15-9?,20-17+.
What are the key properties of 5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 381.48 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3380605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).