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

C20H13FN4O5S2 — CID 46251771

IUPAC[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate
SMILES[H]/N=C1C(=C\c2ccc(OC(=O)c3ccccc3F)cc2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
InChIInChI=1S/C20H13FN4O5S2/c1-32(28,29)20-24-31-19-23-17(26)14(16(22)25(19)20)10-11-6-8-12(9-7-11)30-18(27)13-4-2-3-5-15(13)21/h2-10,22H,1H3/b14-10-,22-16+
InChIKeyWKHUESDUSWTLIW-NDWUGUBKSA-N
MW472.48 g/mol
LogP2.67
Rot. Bonds3

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

[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate (PubChem CID 46251771) has the molecular formula C20H13FN4O5S2 and a molecular weight of 472.48 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]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate
PubChem CID46251771
Molecular FormulaC20H13FN4O5S2
Molecular Weight472.48 g/mol
Exact Mass472.03
IUPAC Name[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate
SMILES[H]/N=C1C(=C\c2ccc(OC(=O)c3ccccc3F)cc2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
InChIInChI=1S/C20H13FN4O5S2/c1-32(28,29)20-24-31-19-23-17(26)14(16(22)25(19)20)10-11-6-8-12(9-7-11)30-18(27)13-4-2-3-5-15(13)21/h2-10,22H,1H3/b14-10-,22-16+
InChIKeyWKHUESDUSWTLIW-NDWUGUBKSA-N
XLogP2.67
TPSA129.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(6Z)-5-imino-6-[(4-methoxyphenyl)methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251602
[4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate
CID 1295913
[4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate
CID 46252020
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251655
(6Z)-5-imino-6-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251553
[4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-2-carboxylate
CID 24789771
(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
[4-[(Z)-[5-imino-3-(2-methylpropylsulfonyl)-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate
CID 24789769
[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
[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
[4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 46251909

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]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate (CID 46251771) is [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate.
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]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate is [H]/N=C1C(=C\c2ccc(OC(=O)c3ccccc3F)cc2)\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]phenyl] 2-fluorobenzoate?
The InChIKey is WKHUESDUSWTLIW-NDWUGUBKSA-N. The full InChI is InChI=1S/C20H13FN4O5S2/c1-32(28,29)20-24-31-19-23-17(26)14(16(22)25(19)20)10-11-6-8-12(9-7-11)30-18(27)13-4-2-3-5-15(13)21/h2-10,22H,1H3/b14-10-,22-16+.
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]phenyl] 2-fluorobenzoate?
[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate has a molecular weight of 472.48 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 46251771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).