(2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C26H27N3O4S — CID 6525024

IUPAC(2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OCCC)cc4)nn3c2=O)cc1
InChIInChI=1S/C26H27N3O4S/c1-3-5-15-33-21-12-8-19(9-13-21)17-23-25(31)29-26(34-23)27-24(30)22(28-29)16-18-6-10-20(11-7-18)32-14-4-2/h6-13,17H,3-5,14-16H2,1-2H3/b23-17-
InChIKeyKSWCEAFFWDWABQ-QJOMJCCJSA-N
MW477.59 g/mol
LogP3.62
Rot. Bonds10

About (2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

(2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 6525024) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is (2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name(2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID6525024
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name(2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OCCC)cc4)nn3c2=O)cc1
InChIInChI=1S/C26H27N3O4S/c1-3-5-15-33-21-12-8-19(9-13-21)17-23-25(31)29-26(34-23)27-24(30)22(28-29)16-18-6-10-20(11-7-18)32-14-4-2/h6-13,17H,3-5,14-16H2,1-2H3/b23-17-
InChIKeyKSWCEAFFWDWABQ-QJOMJCCJSA-N
XLogP3.62
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.62
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

2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3523494
6-[(4-fluorophenyl)methyl]-2-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3814958
2-[(3,4-dichlorophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4983811
(2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2142590
(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
6-[(4-methylphenyl)methyl]-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3820581
2-[(2-nitrophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3490497
(2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6018460
6-[(4-methoxyphenyl)methyl]-2-[(2-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3744865
6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3697742
(2Z)-6-[(4-methylphenyl)methyl]-2-[(2-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2010246
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431111

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of (2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 6525024) is (2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for (2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for (2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OCCC)cc4)nn3c2=O)cc1.
What is the InChIKey of (2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is KSWCEAFFWDWABQ-QJOMJCCJSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-3-5-15-33-21-12-8-19(9-13-21)17-23-25(31)29-26(34-23)27-24(30)22(28-29)16-18-6-10-20(11-7-18)32-14-4-2/h6-13,17H,3-5,14-16H2,1-2H3/b23-17-.
What are the key properties of (2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
(2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 477.59 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 6525024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).