N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C20H18N4O6S — CID 55546170

IUPACN-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCOCCN(C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)c1nc2ccccc2s1
InChIInChI=1S/C20H18N4O6S/c1-29-9-8-22(20-21-14-4-2-3-5-17(14)31-20)18(25)11-23-15-10-13(24(27)28)6-7-16(15)30-12-19(23)26/h2-7,10H,8-9,11-12H2,1H3
InChIKeyGOHSMBFRRUULCP-UHFFFAOYSA-N
MW442.45 g/mol
LogP2.61
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 55546170) has the molecular formula C20H18N4O6S and a molecular weight of 442.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID55546170
Molecular FormulaC20H18N4O6S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCOCCN(C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)c1nc2ccccc2s1
InChIInChI=1S/C20H18N4O6S/c1-29-9-8-22(20-21-14-4-2-3-5-17(14)31-20)18(25)11-23-15-10-13(24(27)28)6-7-16(15)30-12-19(23)26/h2-7,10H,8-9,11-12H2,1H3
InChIKeyGOHSMBFRRUULCP-UHFFFAOYSA-N
XLogP2.61
TPSA115.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55546281
N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24546622
4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
CID 58005522
N-(1,3-benzothiazol-2-yl)-2-tert-butylsulfanyl-N-(2-methoxyethyl)acetamide
CID 86921353
N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide
CID 55546116
N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41319643
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
N-methyl-N-(2-methylcyclohexyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 134020294
N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 55871506
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 119190409
N,N-dimethyl-3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 11323826

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 55546170) is N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is COCCN(C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is GOHSMBFRRUULCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S/c1-29-9-8-22(20-21-14-4-2-3-5-17(14)31-20)18(25)11-23-15-10-13(24(27)28)6-7-16(15)30-12-19(23)26/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 442.45 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 55546170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).