(6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C24H21N7O4S2 — CID 46258218

IUPAC(6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCc3cc(=O)n4nc(CC)sc4n3)c(OC)c2)/C(=O)N=C2SC(C3CC3)=NN2/1
InChIInChI=1S/C24H21N7O4S2/c1-3-18-28-30-19(32)10-14(26-23(30)36-18)11-35-16-7-4-12(9-17(16)34-2)8-15-20(25)31-24(27-21(15)33)37-22(29-31)13-5-6-13/h4,7-10,13,25H,3,5-6,11H2,1-2H3/b15-8+,25-20-
InChIKeyMABRJMNUNBNYTP-HWHSPICLSA-N
MW535.61 g/mol
LogP3.33
Rot. Bonds7

About (6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46258218) has the molecular formula C24H21N7O4S2 and a molecular weight of 535.61 g/mol. Its IUPAC name is (6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46258218
Molecular FormulaC24H21N7O4S2
Molecular Weight535.61 g/mol
Exact Mass535.11
IUPAC Name(6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCc3cc(=O)n4nc(CC)sc4n3)c(OC)c2)/C(=O)N=C2SC(C3CC3)=NN2/1
InChIInChI=1S/C24H21N7O4S2/c1-3-18-28-30-19(32)10-14(26-23(30)36-18)11-35-16-7-4-12(9-17(16)34-2)8-15-20(25)31-24(27-21(15)33)37-22(29-31)13-5-6-13/h4,7-10,13,25H,3,5-6,11H2,1-2H3/b15-8+,25-20-
InChIKeyMABRJMNUNBNYTP-HWHSPICLSA-N
XLogP3.33
TPSA134.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

(6E)-2-cyclohexyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46258207
7-[[2-ethoxy-4-[(Z)-(5-imino-3-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46258195
(6Z)-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727899
(6Z)-2-cyclohexyl-5-imino-6-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6279484
(6Z)-2-cyclohexyl-6-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6053991
6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3896091
6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1386007
(6E)-6-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252378
2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3745615
(6E)-5-imino-6-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5292779
(6Z)-6-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726919
6-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892434

Frequently Asked Questions

What is the IUPAC name of (6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46258218) is (6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCc3cc(=O)n4nc(CC)sc4n3)c(OC)c2)/C(=O)N=C2SC(C3CC3)=NN2/1.
What is the InChIKey of (6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is MABRJMNUNBNYTP-HWHSPICLSA-N. The full InChI is InChI=1S/C24H21N7O4S2/c1-3-18-28-30-19(32)10-14(26-23(30)36-18)11-35-16-7-4-12(9-17(16)34-2)8-15-20(25)31-24(27-21(15)33)37-22(29-31)13-5-6-13/h4,7-10,13,25H,3,5-6,11H2,1-2H3/b15-8+,25-20-.
What are the key properties of (6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 535.61 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46258218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).