6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C21H20N4O4S — CID 23908657

IUPAC6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)Cn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N4O4S/c1-13(2)10-24-18(14-7-8-19-16(9-14)22-20(26)11-29-19)12-30-21(24)23-15-5-3-4-6-17(15)25(27)28/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)/b23-21-
InChIKeyNLAABFGJVZQHBJ-LNVKXUELSA-N
MW424.48 g/mol
LogP4.34
Rot. Bonds5

About 6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23908657) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23908657
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)Cn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N4O4S/c1-13(2)10-24-18(14-7-8-19-16(9-14)22-20(26)11-29-19)12-30-21(24)23-15-5-3-4-6-17(15)25(27)28/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)/b23-21-
InChIKeyNLAABFGJVZQHBJ-LNVKXUELSA-N
XLogP4.34
TPSA98.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23907076
6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23800076
6-[3-(cyclopentylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966223
6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989812
6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2645606
6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23959439
6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989451
6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23793452
6-[3-cyclopropyl-2-(2-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23732729
6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966477
6-[3-butan-2-yl-2-(2,4-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23848113
6-[3-cyclopropyl-2-(2-ethoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23797776

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23908657) is 6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC(C)Cn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NLAABFGJVZQHBJ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-13(2)10-24-18(14-7-8-19-16(9-14)22-20(26)11-29-19)12-30-21(24)23-15-5-3-4-6-17(15)25(27)28/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)/b23-21-.
What are the key properties of 6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 424.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23908657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).