6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one

C25H22N6O5S — CID 7042156

IUPAC6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one
SMILESC=C(NN1/C(=N/c2cccnc2)SC[C@]1(O)c1ccc2c(c1)NC(=O)CO2)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C25H22N6O5S/c1-15-5-6-17(10-21(15)31(34)35)16(2)29-30-24(27-19-4-3-9-26-12-19)37-14-25(30,33)18-7-8-22-20(11-18)28-23(32)13-36-22/h3-12,29,33H,2,13-14H2,1H3,(H,28,32)/b27-24-/t25-/m0/s1
InChIKeyFSNHFGNKXXIKNI-RYJBYELZSA-N
MW518.56 g/mol
LogP3.69
Rot. Bonds6

About 6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one

6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 7042156) has the molecular formula C25H22N6O5S and a molecular weight of 518.56 g/mol. Its IUPAC name is 6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID7042156
Molecular FormulaC25H22N6O5S
Molecular Weight518.56 g/mol
Exact Mass518.14
IUPAC Name6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one
SMILESC=C(NN1/C(=N/c2cccnc2)SC[C@]1(O)c1ccc2c(c1)NC(=O)CO2)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C25H22N6O5S/c1-15-5-6-17(10-21(15)31(34)35)16(2)29-30-24(27-19-4-3-9-26-12-19)37-14-25(30,33)18-7-8-22-20(11-18)28-23(32)13-36-22/h3-12,29,33H,2,13-14H2,1H3,(H,28,32)/b27-24-/t25-/m0/s1
InChIKeyFSNHFGNKXXIKNI-RYJBYELZSA-N
XLogP3.69
TPSA142.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 34040603
N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]pyridine-3-carboxamide
CID 9211562
3-ethyl-4-(4-methylphenyl)-2-pyridin-3-ylimino-1,3-thiazolidin-4-ol
CID 5055418
methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate
CID 30122529
6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23768885
N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyridine-3-carboxamide
CID 110789922
4-chloro-3-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 35529834
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55408260
6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23934024
6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 23905787
methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate
CID 116828018
7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile
CID 169171369

Frequently Asked Questions

What is the IUPAC name of 6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one (CID 7042156) is 6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one is C=C(NN1/C(=N/c2cccnc2)SC[C@]1(O)c1ccc2c(c1)NC(=O)CO2)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FSNHFGNKXXIKNI-RYJBYELZSA-N. The full InChI is InChI=1S/C25H22N6O5S/c1-15-5-6-17(10-21(15)31(34)35)16(2)29-30-24(27-19-4-3-9-26-12-19)37-14-25(30,33)18-7-8-22-20(11-18)28-23(32)13-36-22/h3-12,29,33H,2,13-14H2,1H3,(H,28,32)/b27-24-/t25-/m0/s1.
What are the key properties of 6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one?
6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 518.56 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R)-4-hydroxy-3-[1-(4-methyl-3-nitrophenyl)ethenylamino]-2-pyridin-3-ylimino-1,3-thiazolidin-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7042156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).