5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole

C14H10N2O3S — CID 11380621

IUPAC5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(CSc3ccccc3)nc2c1
InChIInChI=1S/C14H10N2O3S/c17-16(18)10-6-7-13-12(8-10)15-14(19-13)9-20-11-4-2-1-3-5-11/h1-8H,9H2
InChIKeySCTVOXQYPGPJJP-UHFFFAOYSA-N
MW286.31 g/mol
LogP4.03
Rot. Bonds4

About 5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole

5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole (PubChem CID 11380621) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole
PubChem CID11380621
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(CSc3ccccc3)nc2c1
InChIInChI=1S/C14H10N2O3S/c17-16(18)10-6-7-13-12(8-10)15-14(19-13)9-20-11-4-2-1-3-5-11/h1-8H,9H2
InChIKeySCTVOXQYPGPJJP-UHFFFAOYSA-N
XLogP4.03
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 54.03
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole?
The IUPAC name of 5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole (CID 11380621) is 5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole?
The canonical SMILES for 5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole is O=[N+]([O-])c1ccc2oc(CSc3ccccc3)nc2c1.
What is the InChIKey of 5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole?
The InChIKey is SCTVOXQYPGPJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c17-16(18)10-6-7-13-12(8-10)15-14(19-13)9-20-11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole?
5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole has a molecular weight of 286.31 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 11380621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).