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

C19H14N4O4S2 — CID 30348304

IUPAC[4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILES[H]/N=C1C(=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)/C(=O)N=C2SC=NN2/1
InChIInChI=1S/C19H14N4O4S2/c1-12-2-8-15(9-3-12)29(25,26)27-14-6-4-13(5-7-14)10-16-17(20)23-19(22-18(16)24)28-11-21-23/h2-11,20H,1H3/b16-10+,20-17-
InChIKeyJPUVWKRJSOLAQR-DZNUQQHWSA-N
MW426.48 g/mol
LogP3.01
Rot. Bonds4

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

[4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 30348304) has the molecular formula C19H14N4O4S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is [4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID30348304
Molecular FormulaC19H14N4O4S2
Molecular Weight426.48 g/mol
Exact Mass426.05
IUPAC Name[4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILES[H]/N=C1C(=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)/C(=O)N=C2SC=NN2/1
InChIInChI=1S/C19H14N4O4S2/c1-12-2-8-15(9-3-12)29(25,26)27-14-6-4-13(5-7-14)10-16-17(20)23-19(22-18(16)24)28-11-21-23/h2-11,20H,1H3/b16-10+,20-17-
InChIKeyJPUVWKRJSOLAQR-DZNUQQHWSA-N
XLogP3.01
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.01
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-[(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 71949160
[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
[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)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 56727276
[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-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 3559973
[4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] benzenesulfonate
CID 56727312
[4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 56726939
5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007087
2-ethyl-5-imino-6-[[4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5202181
[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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 30348304) is [4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is [H]/N=C1C(=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)/C(=O)N=C2SC=NN2/1.
What is the InChIKey of [4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is JPUVWKRJSOLAQR-DZNUQQHWSA-N. The full InChI is InChI=1S/C19H14N4O4S2/c1-12-2-8-15(9-3-12)29(25,26)27-14-6-4-13(5-7-14)10-16-17(20)23-19(22-18(16)24)28-11-21-23/h2-11,20H,1H3/b16-10+,20-17-.
What are the key properties of [4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 426.48 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 30348304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).