4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one

C11H9ClN2O4S — CID 13279339

IUPAC4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one
SMILESO=c1[nH]oc(CSCc2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C11H9ClN2O4S/c12-10-9(18-13-11(10)15)6-19-5-7-1-3-8(4-2-7)14(16)17/h1-4H,5-6H2,(H,13,15)
InChIKeyCZQHVNJCUHFBLI-UHFFFAOYSA-N
MW300.72 g/mol
LogP2.96
Rot. Bonds5

About 4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one

4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one (PubChem CID 13279339) has the molecular formula C11H9ClN2O4S and a molecular weight of 300.72 g/mol. Its IUPAC name is 4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one
PubChem CID13279339
Molecular FormulaC11H9ClN2O4S
Molecular Weight300.72 g/mol
Exact Mass300.00
IUPAC Name4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one
SMILESO=c1[nH]oc(CSCc2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C11H9ClN2O4S/c12-10-9(18-13-11(10)15)6-19-5-7-1-3-8(4-2-7)14(16)17/h1-4H,5-6H2,(H,13,15)
InChIKeyCZQHVNJCUHFBLI-UHFFFAOYSA-N
XLogP2.96
TPSA89.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
CID 83518630
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate
CID 134820192
4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine
CID 82180233
1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene
CID 134930183
3-[(4-nitrophenyl)methylsulfanyl]propanethioamide
CID 82182191
N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
CID 27994605
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447
(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one?
The IUPAC name of 4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one (CID 13279339) is 4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one.
What is the SMILES notation for 4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one?
The canonical SMILES for 4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one is O=c1[nH]oc(CSCc2ccc([N+](=O)[O-])cc2)c1Cl.
What is the InChIKey of 4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one?
The InChIKey is CZQHVNJCUHFBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4S/c12-10-9(18-13-11(10)15)6-19-5-7-1-3-8(4-2-7)14(16)17/h1-4H,5-6H2,(H,13,15).
What are the key properties of 4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one?
4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one has a molecular weight of 300.72 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one is sourced from PubChem (CID 13279339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).