(5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C25H21N3O2S — CID 92645060

IUPAC(5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)COc1ccc(-c2nc3s/c(=C/c4cccc5ccccc45)c(=O)n3n2)cc1
InChIInChI=1S/C25H21N3O2S/c1-16(2)15-30-20-12-10-18(11-13-20)23-26-25-28(27-23)24(29)22(31-25)14-19-8-5-7-17-6-3-4-9-21(17)19/h3-14,16H,15H2,1-2H3/b22-14+
InChIKeyKXKRZILAKOJLSI-HYARGMPZSA-N
MW427.53 g/mol
LogP4.55
Rot. Bonds5

About (5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 92645060) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is (5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID92645060
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name(5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)COc1ccc(-c2nc3s/c(=C/c4cccc5ccccc45)c(=O)n3n2)cc1
InChIInChI=1S/C25H21N3O2S/c1-16(2)15-30-20-12-10-18(11-13-20)23-26-25-28(27-23)24(29)22(31-25)14-19-8-5-7-17-6-3-4-9-21(17)19/h3-14,16H,15H2,1-2H3/b22-14+
InChIKeyKXKRZILAKOJLSI-HYARGMPZSA-N
XLogP4.55
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(furan-2-ylmethylidene)-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4280958
2-[4-(2-methylpropoxy)phenyl]-5-[(3-phenoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3363448
5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5200624
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-methylpropoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2277033
2-(4-methoxyphenyl)-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3451453
2-(4-methylphenyl)-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3707254
(5Z)-2-(4-propoxyphenyl)-5-[(2-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6074997
(5Z)-5-[(2-bromophenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2060710
5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269162
5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4277477
5-[(2-fluorophenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3666006
2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3487628

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 92645060) is (5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(C)COc1ccc(-c2nc3s/c(=C/c4cccc5ccccc45)c(=O)n3n2)cc1.
What is the InChIKey of (5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is KXKRZILAKOJLSI-HYARGMPZSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-16(2)15-30-20-12-10-18(11-13-20)23-26-25-28(27-23)24(29)22(31-25)14-19-8-5-7-17-6-3-4-9-21(17)19/h3-14,16H,15H2,1-2H3/b22-14+.
What are the key properties of (5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 427.53 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[4-(2-methylpropoxy)phenyl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 92645060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).