4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid

C21H17N3O5S — CID 28695753

IUPAC4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid
SMILESCc1nc(-c2ccc3c(c2)N(CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)CO3)cs1
InChIInChI=1S/C21H17N3O5S/c1-12-22-16(11-30-12)14-4-7-18-17(8-14)24(20(26)10-29-18)9-19(25)23-15-5-2-13(3-6-15)21(27)28/h2-8,11H,9-10H2,1H3,(H,23,25)(H,27,28)
InChIKeyHWPSCHBNSZZQHC-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.18
Rot. Bonds5

About 4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid

4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid (PubChem CID 28695753) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid
PubChem CID28695753
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid
SMILESCc1nc(-c2ccc3c(c2)N(CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)CO3)cs1
InChIInChI=1S/C21H17N3O5S/c1-12-22-16(11-30-12)14-4-7-18-17(8-14)24(20(26)10-29-18)9-19(25)23-15-5-2-13(3-6-15)21(27)28/h2-8,11H,9-10H2,1H3,(H,23,25)(H,27,28)
InChIKeyHWPSCHBNSZZQHC-UHFFFAOYSA-N
XLogP3.18
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695772
N-(3-methylphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695748
2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695856
2,2-dimethyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28898249
dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 28695873
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28696040
4-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]butanoic acid
CID 28897428
cyclopentyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695963
N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086181
N-(3,4-dimethylphenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086119
6-(2-methyl-1,3-thiazol-4-yl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 28696082
2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695956

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid (CID 28695753) is 4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid is Cc1nc(-c2ccc3c(c2)N(CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)CO3)cs1.
What is the InChIKey of 4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid?
The InChIKey is HWPSCHBNSZZQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-12-22-16(11-30-12)14-4-7-18-17(8-14)24(20(26)10-29-18)9-19(25)23-15-5-2-13(3-6-15)21(27)28/h2-8,11H,9-10H2,1H3,(H,23,25)(H,27,28).
What are the key properties of 4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid?
4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid has a molecular weight of 423.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 28695753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).