2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C21H19N3OS — CID 3783923

IUPAC2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1cccc(-c2nc3sc(=Cc4ccc(C(C)C)cc4)c(=O)n3n2)c1
InChIInChI=1S/C21H19N3OS/c1-13(2)16-9-7-15(8-10-16)12-18-20(25)24-21(26-18)22-19(23-24)17-6-4-5-14(3)11-17/h4-13H,1-3H3
InChIKeyNDNFIRNXQVZNER-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.80
Rot. Bonds3

About 2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3783923) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3783923
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1cccc(-c2nc3sc(=Cc4ccc(C(C)C)cc4)c(=O)n3n2)c1
InChIInChI=1S/C21H19N3OS/c1-13(2)16-9-7-15(8-10-16)12-18-20(25)24-21(26-18)22-19(23-24)17-6-4-5-14(3)11-17/h4-13H,1-3H3
InChIKeyNDNFIRNXQVZNER-UHFFFAOYSA-N
XLogP3.80
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-ethylphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4519692
(5E)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 750691
(5Z)-2-(4-methylphenyl)-5-[(3-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852897
(5E)-5-benzylidene-2-[3-[(5E)-5-benzylidene-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10007247
5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3338343
2-(3-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 936372
(5Z)-2-(4-fluorophenyl)-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 931377
(5E)-5-[(2-chlorophenyl)methylidene]-2-[3-[(5E)-5-[(2-chlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10326254
(5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852948
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139203
acetic acid;[2-[(5Z)-6-oxo-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 45128288
5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2911081

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3783923) is 2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1cccc(-c2nc3sc(=Cc4ccc(C(C)C)cc4)c(=O)n3n2)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is NDNFIRNXQVZNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-13(2)16-9-7-15(8-10-16)12-18-20(25)24-21(26-18)22-19(23-24)17-6-4-5-14(3)11-17/h4-13H,1-3H3.
What are the key properties of 2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 361.47 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3783923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).