(6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C28H24N4O3S — CID 6153230

IUPAC(6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCCOc3c(C)cccc3C)cc2)/C(=O)N=C2SC(c3ccccc3)=NN2/1
InChIInChI=1S/C28H24N4O3S/c1-18-7-6-8-19(2)24(18)35-16-15-34-22-13-11-20(12-14-22)17-23-25(29)32-28(30-26(23)33)36-27(31-32)21-9-4-3-5-10-21/h3-14,17,29H,15-16H2,1-2H3/b23-17-,29-25-
InChIKeyAXAGZACLPYIQKR-CABYLECTSA-N
MW496.59 g/mol
LogP5.43
Rot. Bonds7

About (6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6153230) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is (6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID6153230
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Name(6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCCOc3c(C)cccc3C)cc2)/C(=O)N=C2SC(c3ccccc3)=NN2/1
InChIInChI=1S/C28H24N4O3S/c1-18-7-6-8-19(2)24(18)35-16-15-34-22-13-11-20(12-14-22)17-23-25(29)32-28(30-26(23)33)36-27(31-32)21-9-4-3-5-10-21/h3-14,17,29H,15-16H2,1-2H3/b23-17-,29-25-
InChIKeyAXAGZACLPYIQKR-CABYLECTSA-N
XLogP5.43
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-imino-2-(4-methylphenyl)-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2900995
6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4602137
(6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6161524
6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3963008
5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2895092
(6E)-5-imino-6-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6161497
(6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2277727
6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3338693
(6Z)-5-imino-2-(2-methylphenyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2186918
(6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2278005
(6Z)-5-imino-6-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2019634
(6Z)-6-[[3,5-dichloro-4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6312953

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6153230) is (6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCOc3c(C)cccc3C)cc2)/C(=O)N=C2SC(c3ccccc3)=NN2/1.
What is the InChIKey of (6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is AXAGZACLPYIQKR-CABYLECTSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-18-7-6-8-19(2)24(18)35-16-15-34-22-13-11-20(12-14-22)17-23-25(29)32-28(30-26(23)33)36-27(31-32)21-9-4-3-5-10-21/h3-14,17,29H,15-16H2,1-2H3/b23-17-,29-25-.
What are the key properties of (6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 496.59 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6153230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).