6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C25H25N3O4S — CID 3697742

IUPAC6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCCCCCOc1ccc(C=c2sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1OC
InChIInChI=1S/C25H25N3O4S/c1-3-4-8-13-32-20-12-11-18(15-21(20)31-2)16-22-24(30)28-25(33-22)26-23(29)19(27-28)14-17-9-6-5-7-10-17/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3
InChIKeyLRPWHHUWAGYXOP-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.23
Rot. Bonds9

About 6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 3697742) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID3697742
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCCCCCOc1ccc(C=c2sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1OC
InChIInChI=1S/C25H25N3O4S/c1-3-4-8-13-32-20-12-11-18(15-21(20)31-2)16-22-24(30)28-25(33-22)26-23(29)19(27-28)14-17-9-6-5-7-10-17/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3
InChIKeyLRPWHHUWAGYXOP-UHFFFAOYSA-N
XLogP3.23
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate
CID 1184338
(2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6522452
(2E)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2042017
(2Z)-6-[(4-chlorophenyl)methyl]-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6522455
(2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6511581
6-benzyl-2-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3838511
(2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6525024
6-benzyl-2-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3805401
acetic acid;[2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 45128287
[2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 3648842
6-[(4-methoxyphenyl)methyl]-2-[(2-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3744865
(5E)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 27303634

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of 6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 3697742) is 6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for 6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for 6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CCCCCOc1ccc(C=c2sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1OC.
What is the InChIKey of 6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is LRPWHHUWAGYXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-3-4-8-13-32-20-12-11-18(15-21(20)31-2)16-22-24(30)28-25(33-22)26-23(29)19(27-28)14-17-9-6-5-7-10-17/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3.
What are the key properties of 6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 463.56 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 3697742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).