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

C22H18N4O6S2 — CID 46252729

IUPAC[4-[(E)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzoate
SMILES[H]/N=C1C(=C\c2ccc(OC(=O)c3ccc(OC)cc3)cc2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
InChIInChI=1S/C22H18N4O6S2/c1-3-34(29,30)22-25-26-18(23)17(19(27)24-21(26)33-22)12-13-4-8-16(9-5-13)32-20(28)14-6-10-15(31-2)11-7-14/h4-12,23H,3H2,1-2H3/b17-12+,23-18-
InChIKeyHKDIHQZUSDKDHE-NWDAVJMASA-N
MW498.54 g/mol
LogP2.93
Rot. Bonds5

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

[4-[(E)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzoate (PubChem CID 46252729) has the molecular formula C22H18N4O6S2 and a molecular weight of 498.54 g/mol. Its IUPAC name is [4-[(E)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzoate
PubChem CID46252729
Molecular FormulaC22H18N4O6S2
Molecular Weight498.54 g/mol
Exact Mass498.07
IUPAC Name[4-[(E)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzoate
SMILES[H]/N=C1C(=C\c2ccc(OC(=O)c3ccc(OC)cc3)cc2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
InChIInChI=1S/C22H18N4O6S2/c1-3-34(29,30)22-25-26-18(23)17(19(27)24-21(26)33-22)12-13-4-8-16(9-5-13)32-20(28)14-6-10-15(31-2)11-7-14/h4-12,23H,3H2,1-2H3/b17-12+,23-18-
InChIKeyHKDIHQZUSDKDHE-NWDAVJMASA-N
XLogP2.93
TPSA138.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 52.93
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'}

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Related Compounds

(6Z)-2-ethylsulfonyl-5-imino-6-[[4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727263
[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)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 56727233
[2-chloro-4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate
CID 56727238
(6E)-6-[[4-(diethylamino)phenyl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252645
2-ethyl-5-imino-6-[(4-methoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 921515
(6E)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252612
[4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 56727310
[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)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727258
(6E)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 24761381
[2-chloro-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate
CID 46252527

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(E)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzoate (CID 46252729) is [4-[(E)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(E)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(E)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzoate is [H]/N=C1C(=C\c2ccc(OC(=O)c3ccc(OC)cc3)cc2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1.
What is the InChIKey of [4-[(E)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzoate?
The InChIKey is HKDIHQZUSDKDHE-NWDAVJMASA-N. The full InChI is InChI=1S/C22H18N4O6S2/c1-3-34(29,30)22-25-26-18(23)17(19(27)24-21(26)33-22)12-13-4-8-16(9-5-13)32-20(28)14-6-10-15(31-2)11-7-14/h4-12,23H,3H2,1-2H3/b17-12+,23-18-.
What are the key properties of [4-[(E)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzoate?
[4-[(E)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzoate has a molecular weight of 498.54 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 46252729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).