[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate

C22H18N4O6S2 — CID 46251775

IUPAC[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate
SMILES[H]/N=C1C(=C\c2ccc(OC(=O)c3cccc(C)c3)c(OC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
InChIInChI=1S/C22H18N4O6S2/c1-12-5-4-6-14(9-12)20(28)32-16-8-7-13(11-17(16)31-2)10-15-18(23)26-21(24-19(15)27)33-25-22(26)34(3,29)30/h4-11,23H,1-3H3/b15-10-,23-18+
InChIKeyKZNYHNNVVPVGAJ-ZSRIUZQFSA-N
MW498.54 g/mol
LogP2.84
Rot. Bonds4

About [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate

[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate (PubChem CID 46251775) has the molecular formula C22H18N4O6S2 and a molecular weight of 498.54 g/mol. Its IUPAC name is [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate
PubChem CID46251775
Molecular FormulaC22H18N4O6S2
Molecular Weight498.54 g/mol
Exact Mass498.07
IUPAC Name[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate
SMILES[H]/N=C1C(=C\c2ccc(OC(=O)c3cccc(C)c3)c(OC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
InChIInChI=1S/C22H18N4O6S2/c1-12-5-4-6-14(9-12)20(28)32-16-8-7-13(11-17(16)31-2)10-15-18(23)26-21(24-19(15)27)33-25-22(26)34(3,29)30/h4-11,23H,1-3H3/b15-10-,23-18+
InChIKeyKZNYHNNVVPVGAJ-ZSRIUZQFSA-N
XLogP2.84
TPSA138.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methylbenzoate
CID 46251798
[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate
CID 46251781
(6Z)-5-imino-6-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251701
(6Z)-5-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251559
(6Z)-6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251684
[4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 46252223
(6Z)-5-imino-6-[(4-methoxyphenyl)methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251602
(6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251813
(6Z)-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251549
(6Z)-6-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251582
[2-ethoxy-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 46248218
[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate
CID 46251771

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate?
The IUPAC name of [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate (CID 46251775) is [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate is [H]/N=C1C(=C\c2ccc(OC(=O)c3cccc(C)c3)c(OC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1.
What is the InChIKey of [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate?
The InChIKey is KZNYHNNVVPVGAJ-ZSRIUZQFSA-N. The full InChI is InChI=1S/C22H18N4O6S2/c1-12-5-4-6-14(9-12)20(28)32-16-8-7-13(11-17(16)31-2)10-15-18(23)26-21(24-19(15)27)33-25-22(26)34(3,29)30/h4-11,23H,1-3H3/b15-10-,23-18+.
What are the key properties of [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate?
[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate has a molecular weight of 498.54 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 46251775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).