phenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate

C14H9NO3S — CID 3620862

IUPACphenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate
SMILESO=C(Oc1ccccc1)n1c(=S)oc2ccccc21
InChIInChI=1S/C14H9NO3S/c16-13(17-10-6-2-1-3-7-10)15-11-8-4-5-9-12(11)18-14(15)19/h1-9H
InChIKeyRPRRUBBAUIEOQB-UHFFFAOYSA-N
MW271.30 g/mol
LogP4.01
Rot. Bonds1

About phenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate

phenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate (PubChem CID 3620862) has the molecular formula C14H9NO3S and a molecular weight of 271.30 g/mol. Its IUPAC name is phenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate.

Molecular Properties

Compound Namephenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate
PubChem CID3620862
Molecular FormulaC14H9NO3S
Molecular Weight271.30 g/mol
Exact Mass271.03
IUPAC Namephenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate
SMILESO=C(Oc1ccccc1)n1c(=S)oc2ccccc21
InChIInChI=1S/C14H9NO3S/c16-13(17-10-6-2-1-3-7-10)15-11-8-4-5-9-12(11)18-14(15)19/h1-9H
InChIKeyRPRRUBBAUIEOQB-UHFFFAOYSA-N
XLogP4.01
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze phenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
The IUPAC name of phenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate (CID 3620862) is phenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate.
What is the SMILES notation for phenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
The canonical SMILES for phenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate is O=C(Oc1ccccc1)n1c(=S)oc2ccccc21.
What is the InChIKey of phenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
The InChIKey is RPRRUBBAUIEOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3S/c16-13(17-10-6-2-1-3-7-10)15-11-8-4-5-9-12(11)18-14(15)19/h1-9H.
What are the key properties of phenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
phenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate has a molecular weight of 271.30 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-sulfanylidene-1,3-benzoxazole-3-carboxylate is sourced from PubChem (CID 3620862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).