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

C16H15ClN4O3S2 — CID 46252810

IUPAC(6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(Cl)cc2)/C(=O)N=C2SC(S(=O)(=O)CC(C)C)=NN2/1
InChIInChI=1S/C16H15ClN4O3S2/c1-9(2)8-26(23,24)16-20-21-13(18)12(14(22)19-15(21)25-16)7-10-3-5-11(17)6-4-10/h3-7,9,18H,8H2,1-2H3/b12-7+,18-13-
InChIKeyJDOJSTVGILXEMH-LKZNJTCTSA-N
MW410.91 g/mol
LogP2.99
Rot. Bonds3

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

(6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46252810) has the molecular formula C16H15ClN4O3S2 and a molecular weight of 410.91 g/mol. Its IUPAC name is (6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46252810
Molecular FormulaC16H15ClN4O3S2
Molecular Weight410.91 g/mol
Exact Mass410.03
IUPAC Name(6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(Cl)cc2)/C(=O)N=C2SC(S(=O)(=O)CC(C)C)=NN2/1
InChIInChI=1S/C16H15ClN4O3S2/c1-9(2)8-26(23,24)16-20-21-13(18)12(14(22)19-15(21)25-16)7-10-3-5-11(17)6-4-10/h3-7,9,18H,8H2,1-2H3/b12-7+,18-13-
InChIKeyJDOJSTVGILXEMH-LKZNJTCTSA-N
XLogP2.99
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 52.99
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)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252807
[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
[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
[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)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 56727233
(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
(6E)-6-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252566
[4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 56727276
(6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726916
(6E)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252338
(6Z)-6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726900

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46252810) is (6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(Cl)cc2)/C(=O)N=C2SC(S(=O)(=O)CC(C)C)=NN2/1.
What is the InChIKey of (6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is JDOJSTVGILXEMH-LKZNJTCTSA-N. The full InChI is InChI=1S/C16H15ClN4O3S2/c1-9(2)8-26(23,24)16-20-21-13(18)12(14(22)19-15(21)25-16)7-10-3-5-11(17)6-4-10/h3-7,9,18H,8H2,1-2H3/b12-7+,18-13-.
What are the key properties of (6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 410.91 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(4-chlorophenyl)methylidene]-5-imino-2-(2-methylpropylsulfonyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46252810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).