[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone

C18H14N2O4S — CID 24621021

IUPAC[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone
SMILESCc1nc(Sc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C18H14N2O4S/c1-11-12(2)24-18(19-11)25-16-9-8-14(10-15(16)20(22)23)17(21)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyPPSZXXIFVXTJPS-UHFFFAOYSA-N
MW354.39 g/mol
LogP4.58
Rot. Bonds5

About [4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone

[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone (PubChem CID 24621021) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is [4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone
PubChem CID24621021
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone
SMILESCc1nc(Sc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C18H14N2O4S/c1-11-12(2)24-18(19-11)25-16-9-8-14(10-15(16)20(22)23)17(21)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyPPSZXXIFVXTJPS-UHFFFAOYSA-N
XLogP4.58
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone (CID 24621021) is [4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone is Cc1nc(Sc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])oc1C.
What is the InChIKey of [4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone?
The InChIKey is PPSZXXIFVXTJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-11-12(2)24-18(19-11)25-16-9-8-14(10-15(16)20(22)23)17(21)13-6-4-3-5-7-13/h3-10H,1-2H3.
What are the key properties of [4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone?
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone has a molecular weight of 354.39 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 24621021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).