2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one

C13H11N3O3S — CID 535199

IUPAC2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])cc2)N=C2SCCCN12
InChIInChI=1S/C13H11N3O3S/c17-12-11(14-13-15(12)6-1-7-20-13)8-9-2-4-10(5-3-9)16(18)19/h2-5,8H,1,6-7H2
InChIKeyUDQJTBXMJOPUMK-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.27
Rot. Bonds2

About 2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one

2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one (PubChem CID 535199) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one
PubChem CID535199
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])cc2)N=C2SCCCN12
InChIInChI=1S/C13H11N3O3S/c17-12-11(14-13-15(12)6-1-7-20-13)8-9-2-4-10(5-3-9)16(18)19/h2-5,8H,1,6-7H2
InChIKeyUDQJTBXMJOPUMK-UHFFFAOYSA-N
XLogP2.27
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-{4-nitrophenyl}ethyl)sulfanyl]-3-methyl-4(3H)-pyrimidinone
CID 822154
(2E,5E)-5-(4-nitrobenzylidene)-3-(prop-2-en-1-yl)-2-(prop-2-en-1-ylimino)-1,3-thiazolidin-4-one
CID 1897832
(2E,5E)-5-(3-nitrobenzylidene)-3-(prop-2-en-1-yl)-2-(prop-2-en-1-ylimino)-1,3-thiazolidin-4-one
CID 1907267
7-(3-nitrophenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4909551
3-Methyl-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197576
3-Methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197588
2-(4-Nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride
CID 2881285
1-[2-[(4-Nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone
CID 3248024
(2-((4-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(p-tolyl)methanone
CID 4191733
Cyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4644483
(3,5-Dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4687699
(2-((4-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(m-tolyl)methanone
CID 5175239

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one?
The IUPAC name of 2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one (CID 535199) is 2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one.
What is the SMILES notation for 2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one?
The canonical SMILES for 2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one is O=C1C(=Cc2ccc([N+](=O)[O-])cc2)N=C2SCCCN12.
What is the InChIKey of 2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one?
The InChIKey is UDQJTBXMJOPUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c17-12-11(14-13-15(12)6-1-7-20-13)8-9-2-4-10(5-3-9)16(18)19/h2-5,8H,1,6-7H2.
What are the key properties of 2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one?
2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one has a molecular weight of 289.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one is sourced from PubChem (CID 535199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).