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

C22H20N4O4S2 — CID 6148414

IUPAC[3-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILES[H]/N=C1C(=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)/C(=O)N=C2SC(C(C)C)=NN2/1
InChIInChI=1S/C22H20N4O4S2/c1-13(2)21-25-26-19(23)18(20(27)24-22(26)31-21)12-15-5-4-6-16(11-15)30-32(28,29)17-9-7-14(3)8-10-17/h4-13,23H,1-3H3/b18-12-,23-19-
InChIKeyFYJWXMGBPOFXRZ-MEKYTMMYSA-N
MW468.56 g/mol
LogP4.04
Rot. Bonds5

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

[3-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 6148414) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is [3-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID6148414
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Name[3-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILES[H]/N=C1C(=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)/C(=O)N=C2SC(C(C)C)=NN2/1
InChIInChI=1S/C22H20N4O4S2/c1-13(2)21-25-26-19(23)18(20(27)24-22(26)31-21)12-15-5-4-6-16(11-15)30-32(28,29)17-9-7-14(3)8-10-17/h4-13,23H,1-3H3/b18-12-,23-19-
InChIKeyFYJWXMGBPOFXRZ-MEKYTMMYSA-N
XLogP4.04
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [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) is [3-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is [H]/N=C1C(=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)/C(=O)N=C2SC(C(C)C)=NN2/1.
What is the InChIKey of [3-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is FYJWXMGBPOFXRZ-MEKYTMMYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-13(2)21-25-26-19(23)18(20(27)24-22(26)31-21)12-15-5-4-6-16(11-15)30-32(28,29)17-9-7-14(3)8-10-17/h4-13,23H,1-3H3/b18-12-,23-19-.
What are the key properties of [3-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[3-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 468.56 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6148414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).