3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one

C17H13N3O2S — CID 4889847

IUPAC3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one
SMILES[H]/N=C1\C(=Cc2ccco2)C(=O)N=C2Sc3cc(C)c(C)cc3N21
InChIInChI=1S/C17H13N3O2S/c1-9-6-13-14(7-10(9)2)23-17-19-16(21)12(15(18)20(13)17)8-11-4-3-5-22-11/h3-8,18H,1-2H3/b12-8?,18-15+
InChIKeyKKDONJIENXVBLJ-ZHIRMJCCSA-N
MW323.38 g/mol
LogP3.77
Rot. Bonds1

About 3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one

3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one (PubChem CID 4889847) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one.

Molecular Properties

Compound Name3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one
PubChem CID4889847
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one
SMILES[H]/N=C1\C(=Cc2ccco2)C(=O)N=C2Sc3cc(C)c(C)cc3N21
InChIInChI=1S/C17H13N3O2S/c1-9-6-13-14(7-10(9)2)23-17-19-16(21)12(15(18)20(13)17)8-11-4-3-5-22-11/h3-8,18H,1-2H3/b12-8?,18-15+
InChIKeyKKDONJIENXVBLJ-ZHIRMJCCSA-N
XLogP3.77
TPSA69.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.77
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

3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 4196718
6-(furan-2-ylmethylidene)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4284587
(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-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2048995
3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one
CID 4887129
(6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46255004
2-(furan-2-yl)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3375610
(6E)-6-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2039616
(6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46255019
6-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3725016
(6E)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2024905
6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3773463

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one?
The IUPAC name of 3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one (CID 4889847) is 3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one.
What is the SMILES notation for 3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one?
The canonical SMILES for 3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one is [H]/N=C1\C(=Cc2ccco2)C(=O)N=C2Sc3cc(C)c(C)cc3N21.
What is the InChIKey of 3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one?
The InChIKey is KKDONJIENXVBLJ-ZHIRMJCCSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-9-6-13-14(7-10(9)2)23-17-19-16(21)12(15(18)20(13)17)8-11-4-3-5-22-11/h3-8,18H,1-2H3/b12-8?,18-15+.
What are the key properties of 3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one?
3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one has a molecular weight of 323.38 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one is sourced from PubChem (CID 4889847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).