2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid

C16H13NO4S — CID 28862225

IUPAC2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid
SMILESCc1ccc2c(c1)N(CC(=O)O)C(=O)/C(=C\c1cccs1)O2
InChIInChI=1S/C16H13NO4S/c1-10-4-5-13-12(7-10)17(9-15(18)19)16(20)14(21-13)8-11-3-2-6-22-11/h2-8H,9H2,1H3,(H,18,19)/b14-8+
InChIKeyUZJHDLSGXDERPG-RIYZIHGNSA-N
MW315.35 g/mol
LogP2.91
Rot. Bonds3

About 2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid

2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 28862225) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid
PubChem CID28862225
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid
SMILESCc1ccc2c(c1)N(CC(=O)O)C(=O)/C(=C\c1cccs1)O2
InChIInChI=1S/C16H13NO4S/c1-10-4-5-13-12(7-10)17(9-15(18)19)16(20)14(21-13)8-11-3-2-6-22-11/h2-8H,9H2,1H3,(H,18,19)/b14-8+
InChIKeyUZJHDLSGXDERPG-RIYZIHGNSA-N
XLogP2.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862926
2-[(2E)-2-[(4-chlorophenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28863751
(2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862350
2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid
CID 28863382
2-[(2E)-6-amino-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide
CID 28862367
(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862329
(2E)-6-amino-4-prop-2-enyl-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862352
(2E)-7-amino-4-propyl-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862313
(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one
CID 28862936
2-[2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 4278996
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
(2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862244

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid (CID 28862225) is 2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid is Cc1ccc2c(c1)N(CC(=O)O)C(=O)/C(=C\c1cccs1)O2.
What is the InChIKey of 2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is UZJHDLSGXDERPG-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-10-4-5-13-12(7-10)17(9-15(18)19)16(20)14(21-13)8-11-3-2-6-22-11/h2-8H,9H2,1H3,(H,18,19)/b14-8+.
What are the key properties of 2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid?
2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 315.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 28862225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).