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

C19H14N2O5S — CID 28862159

IUPAC2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCc1nc(-c2ccc3c(c2)N(CC(=O)O)C(=O)/C(=C\c2ccco2)O3)cs1
InChIInChI=1S/C19H14N2O5S/c1-11-20-14(10-27-11)12-4-5-16-15(7-12)21(9-18(22)23)19(24)17(26-16)8-13-3-2-6-25-13/h2-8,10H,9H2,1H3,(H,22,23)/b17-8+
InChIKeyPGLBZEHISLLZIU-CAOOACKPSA-N
MW382.40 g/mol
LogP3.56
Rot. Bonds4

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

2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 28862159) has the molecular formula C19H14N2O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
PubChem CID28862159
Molecular FormulaC19H14N2O5S
Molecular Weight382.40 g/mol
Exact Mass382.06
IUPAC Name2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCc1nc(-c2ccc3c(c2)N(CC(=O)O)C(=O)/C(=C\c2ccco2)O3)cs1
InChIInChI=1S/C19H14N2O5S/c1-11-20-14(10-27-11)12-4-5-16-15(7-12)21(9-18(22)23)19(24)17(26-16)8-13-3-2-6-25-13/h2-8,10H,9H2,1H3,(H,22,23)/b17-8+
InChIKeyPGLBZEHISLLZIU-CAOOACKPSA-N
XLogP3.56
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one
CID 28862110
2,2-dimethyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28898249
2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid
CID 28862225
2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862926
2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695856
4-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]butanoic acid
CID 28897428
4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid
CID 28695753
(2E)-6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863158
2-[(2E)-2-[(4-chlorophenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28863751
N-(3-methylphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695748
(2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 28862036
2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 150480058

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 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) is 2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid is Cc1nc(-c2ccc3c(c2)N(CC(=O)O)C(=O)/C(=C\c2ccco2)O3)cs1.
What is the InChIKey of 2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is PGLBZEHISLLZIU-CAOOACKPSA-N. The full InChI is InChI=1S/C19H14N2O5S/c1-11-20-14(10-27-11)12-4-5-16-15(7-12)21(9-18(22)23)19(24)17(26-16)8-13-3-2-6-25-13/h2-8,10H,9H2,1H3,(H,22,23)/b17-8+.
What are the key properties of 2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 382.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 28862159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).