(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

C24H24N4O7S2 — CID 46251582

IUPAC(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
SMILES[H]/N=C1C(=C\c2ccc(OCCOc3cccc(OC)c3)c(OCC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
InChIInChI=1S/C24H24N4O7S2/c1-4-33-20-13-15(8-9-19(20)35-11-10-34-17-7-5-6-16(14-17)32-2)12-18-21(25)28-23(26-22(18)29)36-27-24(28)37(3,30)31/h5-9,12-14,25H,4,10-11H2,1-3H3/b18-12-,25-21+
InChIKeyJWTQDWHXPGYGBX-FOXVTAEVSA-N
MW544.61 g/mol
LogP3.17
Rot. Bonds9

About (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

(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 (PubChem CID 46251582) has the molecular formula C24H24N4O7S2 and a molecular weight of 544.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46251582
Molecular FormulaC24H24N4O7S2
Molecular Weight544.61 g/mol
Exact Mass544.11
IUPAC Name(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
SMILES[H]/N=C1C(=C\c2ccc(OCCOc3cccc(OC)c3)c(OCC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
InChIInChI=1S/C24H24N4O7S2/c1-4-33-20-13-15(8-9-19(20)35-11-10-34-17-7-5-6-16(14-17)32-2)12-18-21(25)28-23(26-22(18)29)36-27-24(28)37(3,30)31/h5-9,12-14,25H,4,10-11H2,1-3H3/b18-12-,25-21+
InChIKeyJWTQDWHXPGYGBX-FOXVTAEVSA-N
XLogP3.17
TPSA139.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(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-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46252181
(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
(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)-3-ethylsulfanyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505281
(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)-6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251630
(6Z)-5-imino-6-[(4-methoxyphenyl)methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251602
(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)-6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251684
(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251840

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1C(=C\c2ccc(OCCOc3cccc(OC)c3)c(OCC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1.
What is the InChIKey of (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?
The InChIKey is JWTQDWHXPGYGBX-FOXVTAEVSA-N. The full InChI is InChI=1S/C24H24N4O7S2/c1-4-33-20-13-15(8-9-19(20)35-11-10-34-17-7-5-6-16(14-17)32-2)12-18-21(25)28-23(26-22(18)29)36-27-24(28)37(3,30)31/h5-9,12-14,25H,4,10-11H2,1-3H3/b18-12-,25-21+.
What are the key properties of (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?
(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 has a molecular weight of 544.61 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46251582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).