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

C19H15N3O2S — CID 28863156

IUPAC(2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(/C=C2/Oc3ccc(-c4csc(N)n4)cc3NC2=O)cc1
InChIInChI=1S/C19H15N3O2S/c1-11-2-4-12(5-3-11)8-17-18(23)21-14-9-13(6-7-16(14)24-17)15-10-25-19(20)22-15/h2-10H,1H3,(H2,20,22)(H,21,23)/b17-8+
InChIKeyXDHDNPWPVVYZOF-CAOOACKPSA-N
MW349.42 g/mol
LogP4.07
Rot. Bonds2

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

(2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one (PubChem CID 28863156) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is (2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
PubChem CID28863156
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name(2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(/C=C2/Oc3ccc(-c4csc(N)n4)cc3NC2=O)cc1
InChIInChI=1S/C19H15N3O2S/c1-11-2-4-12(5-3-11)8-17-18(23)21-14-9-13(6-7-16(14)24-17)15-10-25-19(20)22-15/h2-10H,1H3,(H2,20,22)(H,21,23)/b17-8+
InChIKeyXDHDNPWPVVYZOF-CAOOACKPSA-N
XLogP4.07
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one (CID 28863156) is (2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one is Cc1ccc(/C=C2/Oc3ccc(-c4csc(N)n4)cc3NC2=O)cc1.
What is the InChIKey of (2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The InChIKey is XDHDNPWPVVYZOF-CAOOACKPSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-11-2-4-12(5-3-11)8-17-18(23)21-14-9-13(6-7-16(14)24-17)15-10-25-19(20)22-15/h2-10H,1H3,(H2,20,22)(H,21,23)/b17-8+.
What are the key properties of (2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
(2E)-6-(2-amino-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one has a molecular weight of 349.42 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 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)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 28863156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).