N-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide

C18H18N2O4S — CID 145271115

IUPACN-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide
SMILESCSc1ccc(CN2C(=O)C(C)Oc3cc(C(=O)NO)ccc32)cc1
InChIInChI=1S/C18H18N2O4S/c1-11-18(22)20(10-12-3-6-14(25-2)7-4-12)15-8-5-13(17(21)19-23)9-16(15)24-11/h3-9,11,23H,10H2,1-2H3,(H,19,21)
InChIKeyUZXGLDGXTMMYSD-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.84
Rot. Bonds4

About N-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide

N-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide (PubChem CID 145271115) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide
PubChem CID145271115
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide
SMILESCSc1ccc(CN2C(=O)C(C)Oc3cc(C(=O)NO)ccc32)cc1
InChIInChI=1S/C18H18N2O4S/c1-11-18(22)20(10-12-3-6-14(25-2)7-4-12)15-8-5-13(17(21)19-23)9-16(15)24-11/h3-9,11,23H,10H2,1-2H3,(H,19,21)
InChIKeyUZXGLDGXTMMYSD-UHFFFAOYSA-N
XLogP2.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645943
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82057830
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645868
4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411104
(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
2-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82338407
(2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 170748360
3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide (CID 145271115) is N-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide is CSc1ccc(CN2C(=O)C(C)Oc3cc(C(=O)NO)ccc32)cc1.
What is the InChIKey of N-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide?
The InChIKey is UZXGLDGXTMMYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11-18(22)20(10-12-3-6-14(25-2)7-4-12)15-8-5-13(17(21)19-23)9-16(15)24-11/h3-9,11,23H,10H2,1-2H3,(H,19,21).
What are the key properties of N-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide?
N-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 145271115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).