2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione

C22H12N2O5S — CID 118715330

IUPAC2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc3oc(SCc4cccc([N+](=O)[O-])c4)nc3cc21
InChIInChI=1S/C22H12N2O5S/c25-20-14-6-1-2-7-15(14)21(26)17-10-19-18(9-16(17)20)23-22(29-19)30-11-12-4-3-5-13(8-12)24(27)28/h1-10H,11H2
InChIKeyWEFKMNUAWJYTMF-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.80
Rot. Bonds4

About 2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione

2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione (PubChem CID 118715330) has the molecular formula C22H12N2O5S and a molecular weight of 416.41 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione
PubChem CID118715330
Molecular FormulaC22H12N2O5S
Molecular Weight416.41 g/mol
Exact Mass416.05
IUPAC Name2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc3oc(SCc4cccc([N+](=O)[O-])c4)nc3cc21
InChIInChI=1S/C22H12N2O5S/c25-20-14-6-1-2-7-15(14)21(26)17-10-19-18(9-16(17)20)23-22(29-19)30-11-12-4-3-5-13(8-12)24(27)28/h1-10H,11H2
InChIKeyWEFKMNUAWJYTMF-UHFFFAOYSA-N
XLogP4.80
TPSA103.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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

2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine
CID 46341180
2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 29312294
2-(4-bromophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139250
8-[(3-nitrophenyl)methylsulfanyl]quinoline
CID 2326150
2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322655
2-ethylsulfanyl-6-nitro-1,3-benzoxazole
CID 122707413
6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
CID 23293852
2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7256669
N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 122448292
N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 57377888
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4299873
3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine
CID 143409987

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione?
The IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione (CID 118715330) is 2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione.
What is the SMILES notation for 2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione?
The canonical SMILES for 2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione is O=C1c2ccccc2C(=O)c2cc3oc(SCc4cccc([N+](=O)[O-])c4)nc3cc21.
What is the InChIKey of 2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione?
The InChIKey is WEFKMNUAWJYTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O5S/c25-20-14-6-1-2-7-15(14)21(26)17-10-19-18(9-16(17)20)23-22(29-19)30-11-12-4-3-5-13(8-12)24(27)28/h1-10H,11H2.
What are the key properties of 2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione?
2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione has a molecular weight of 416.41 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione is sourced from PubChem (CID 118715330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).