2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C16H15N3O5S — CID 119245083

IUPAC2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1Oc2ccccc2N(CC(=O)NCc2nc(C(=O)O)cs2)C1=O
InChIInChI=1S/C16H15N3O5S/c1-9-15(21)19(11-4-2-3-5-12(11)24-9)7-13(20)17-6-14-18-10(8-25-14)16(22)23/h2-5,8-9H,6-7H2,1H3,(H,17,20)(H,22,23)
InChIKeyVKICTZWBIQIZQV-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.27
Rot. Bonds5

About 2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245083) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245083
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1Oc2ccccc2N(CC(=O)NCc2nc(C(=O)O)cs2)C1=O
InChIInChI=1S/C16H15N3O5S/c1-9-15(21)19(11-4-2-3-5-12(11)24-9)7-13(20)17-6-14-18-10(8-25-14)16(22)23/h2-5,8-9H,6-7H2,1H3,(H,17,20)(H,22,23)
InChIKeyVKICTZWBIQIZQV-UHFFFAOYSA-N
XLogP1.27
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 94017865
2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 125131729
N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 51125076
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 18132597
N-butyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132070
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 51535849
N-(2-amino-2-phenylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119528686
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-prop-2-enylacetamide
CID 7437477
N-[2-(methylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119502456
2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid
CID 125149324
2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 126777085

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245083) is 2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CC1Oc2ccccc2N(CC(=O)NCc2nc(C(=O)O)cs2)C1=O.
What is the InChIKey of 2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VKICTZWBIQIZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-9-15(21)19(11-4-2-3-5-12(11)24-9)7-13(20)17-6-14-18-10(8-25-14)16(22)23/h2-5,8-9H,6-7H2,1H3,(H,17,20)(H,22,23).
What are the key properties of 2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 361.38 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).