[4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate

C24H24N4O4S2 — CID 3720395

IUPAC[4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILES[H]/N=C1\C(=Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C(=O)N=C2SC(C(CC)CC)=NN21
InChIInChI=1S/C24H24N4O4S2/c1-4-17(5-2)23-27-28-21(25)20(22(29)26-24(28)33-23)14-16-8-10-18(11-9-16)32-34(30,31)19-12-6-15(3)7-13-19/h6-14,17,25H,4-5H2,1-3H3/b20-14?,25-21+
InChIKeyZZPSESLTDFMKQU-UAVACDPMSA-N
MW496.61 g/mol
LogP4.82
Rot. Bonds7

About [4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate

[4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 3720395) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is [4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID3720395
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Name[4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILES[H]/N=C1\C(=Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C(=O)N=C2SC(C(CC)CC)=NN21
InChIInChI=1S/C24H24N4O4S2/c1-4-17(5-2)23-27-28-21(25)20(22(29)26-24(28)33-23)14-16-8-10-18(11-9-16)32-34(30,31)19-12-6-15(3)7-13-19/h6-14,17,25H,4-5H2,1-3H3/b20-14?,25-21+
InChIKeyZZPSESLTDFMKQU-UAVACDPMSA-N
XLogP4.82
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate
CID 35209941
[3-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 6148414
[4-[(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 71949160
[4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 30348304
[4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 56727276
[2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 6070572
[4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 46251909
[4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] benzenesulfonate
CID 56727312
5-imino-6-[[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892472
[4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 3559973
5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3822741
2-ethyl-5-imino-6-[[4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5202181

Frequently Asked Questions

What is the IUPAC name of [4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 3720395) is [4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is [H]/N=C1\C(=Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C(=O)N=C2SC(C(CC)CC)=NN21.
What is the InChIKey of [4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is ZZPSESLTDFMKQU-UAVACDPMSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-4-17(5-2)23-27-28-21(25)20(22(29)26-24(28)33-23)14-16-8-10-18(11-9-16)32-34(30,31)19-12-6-15(3)7-13-19/h6-14,17,25H,4-5H2,1-3H3/b20-14?,25-21+.
What are the key properties of [4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 496.61 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-imino-7-oxo-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3720395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).