(6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C24H24N4O5S3 — CID 56727254

IUPAC(6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCCSc3ccc(C)cc3)c(OC)c2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
InChIInChI=1S/C24H24N4O5S3/c1-4-36(30,31)24-27-28-21(25)18(22(29)26-23(28)35-24)13-16-7-10-19(20(14-16)32-3)33-11-12-34-17-8-5-15(2)6-9-17/h5-10,13-14,25H,4,11-12H2,1-3H3/b18-13-,25-21-
InChIKeyRQSMKPAWTACBKA-XCAKVQISSA-N
MW544.68 g/mol
LogP4.19
Rot. Bonds8

About (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56727254) has the molecular formula C24H24N4O5S3 and a molecular weight of 544.68 g/mol. Its IUPAC name is (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID56727254
Molecular FormulaC24H24N4O5S3
Molecular Weight544.68 g/mol
Exact Mass544.09
IUPAC Name(6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCCSc3ccc(C)cc3)c(OC)c2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
InChIInChI=1S/C24H24N4O5S3/c1-4-36(30,31)24-27-28-21(25)18(22(29)26-23(28)35-24)13-16-7-10-19(20(14-16)32-3)33-11-12-34-17-8-5-15(2)6-9-17/h5-10,13-14,25H,4,11-12H2,1-3H3/b18-13-,25-21-
InChIKeyRQSMKPAWTACBKA-XCAKVQISSA-N
XLogP4.19
TPSA121.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.19
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
(6Z)-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726856
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726851
(6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252485
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726866
[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
[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
(6Z)-5-imino-6-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499146
(6Z)-6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726900
(6E)-6-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252417
(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

Frequently Asked Questions

What is the IUPAC name of (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56727254) is (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCSc3ccc(C)cc3)c(OC)c2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1.
What is the InChIKey of (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is RQSMKPAWTACBKA-XCAKVQISSA-N. The full InChI is InChI=1S/C24H24N4O5S3/c1-4-36(30,31)24-27-28-21(25)18(22(29)26-23(28)35-24)13-16-7-10-19(20(14-16)32-3)33-11-12-34-17-8-5-15(2)6-9-17/h5-10,13-14,25H,4,11-12H2,1-3H3/b18-13-,25-21-.
What are the key properties of (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 544.68 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56727254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).