(6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C19H22N4O3S2 — CID 46252807

IUPAC(6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(C(C)C)cc2)/C(=O)N=C2SC(S(=O)(=O)CC(C)C)=NN2/1
InChIInChI=1S/C19H22N4O3S2/c1-11(2)10-28(25,26)19-22-23-16(20)15(17(24)21-18(23)27-19)9-13-5-7-14(8-6-13)12(3)4/h5-9,11-12,20H,10H2,1-4H3/b15-9+,20-16-
InChIKeyVJZFGQGGBGBIRH-ZOEWBHDWSA-N
MW418.54 g/mol
LogP3.46
Rot. Bonds4

About (6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46252807) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46252807
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name(6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(C(C)C)cc2)/C(=O)N=C2SC(S(=O)(=O)CC(C)C)=NN2/1
InChIInChI=1S/C19H22N4O3S2/c1-11(2)10-28(25,26)19-22-23-16(20)15(17(24)21-18(23)27-19)9-13-5-7-14(8-6-13)12(3)4/h5-9,11-12,20H,10H2,1-4H3/b15-9+,20-16-
InChIKeyVJZFGQGGBGBIRH-ZOEWBHDWSA-N
XLogP3.46
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252810
[4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] benzenesulfonate
CID 56727312
(6E)-6-[[4-(diethylamino)phenyl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252645
(6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259909
(6Z)-5-imino-2-phenyl-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2278421
(6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6378205
[4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 56727310
[4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 56727309
(6E)-5-imino-2-(3-methylphenyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2301409
(6E)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252338
(6Z)-2-ethylsulfonyl-5-imino-6-[[4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727263
(6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726916

Frequently Asked Questions

What is the IUPAC name of (6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46252807) is (6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(C(C)C)cc2)/C(=O)N=C2SC(S(=O)(=O)CC(C)C)=NN2/1.
What is the InChIKey of (6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is VJZFGQGGBGBIRH-ZOEWBHDWSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-11(2)10-28(25,26)19-22-23-16(20)15(17(24)21-18(23)27-19)9-13-5-7-14(8-6-13)12(3)4/h5-9,11-12,20H,10H2,1-4H3/b15-9+,20-16-.
What are the key properties of (6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 418.54 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46252807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).