(2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one

C20H17N3O2S — CID 28863158

IUPAC(2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
SMILESCc1ccc(/C=C2/Oc3ccc(-c4csc(N)n4)cc3N(C)C2=O)cc1
InChIInChI=1S/C20H17N3O2S/c1-12-3-5-13(6-4-12)9-18-19(24)23(2)16-10-14(7-8-17(16)25-18)15-11-26-20(21)22-15/h3-11H,1-2H3,(H2,21,22)/b18-9+
InChIKeyLFFFESHZNWEABB-GIJQJNRQSA-N
MW363.44 g/mol
LogP4.10
Rot. Bonds2

About (2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one

(2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one (PubChem CID 28863158) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
PubChem CID28863158
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name(2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
SMILESCc1ccc(/C=C2/Oc3ccc(-c4csc(N)n4)cc3N(C)C2=O)cc1
InChIInChI=1S/C20H17N3O2S/c1-12-3-5-13(6-4-12)9-18-19(24)23(2)16-10-14(7-8-17(16)25-18)15-11-26-20(21)22-15/h3-11H,1-2H3,(H2,21,22)/b18-9+
InChIKeyLFFFESHZNWEABB-GIJQJNRQSA-N
XLogP4.10
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 28863156
(2E)-6-amino-2-[(4-methylphenyl)methylidene]-4-propan-2-yl-1,4-benzoxazin-3-one
CID 28863284
(2E)-6-amino-4-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863302
(2E)-7-amino-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863982
6-(2-amino-1,3-thiazol-4-yl)-3-methyl-1,3-benzoxazol-2-one
CID 28913193
2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862159
4-(1-methyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-amine
CID 138751510
(2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one
CID 28864188
4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrochloride
CID 2870539
(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one
CID 28862936
4-(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-amine
CID 82025258
4-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-amine
CID 82354834

Frequently Asked Questions

What is the IUPAC name of (2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one (CID 28863158) is (2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one is Cc1ccc(/C=C2/Oc3ccc(-c4csc(N)n4)cc3N(C)C2=O)cc1.
What is the InChIKey of (2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one?
The InChIKey is LFFFESHZNWEABB-GIJQJNRQSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-12-3-5-13(6-4-12)9-18-19(24)23(2)16-10-14(7-8-17(16)25-18)15-11-26-20(21)22-15/h3-11H,1-2H3,(H2,21,22)/b18-9+.
What are the key properties of (2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one?
(2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one has a molecular weight of 363.44 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one is sourced from PubChem (CID 28863158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).