phenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate

C20H21NO3S — CID 10689575

IUPACphenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate
SMILESCC1(C)SC2(Oc3ccccc3N2C(=O)Oc2ccccc2)C1(C)C
InChIInChI=1S/C20H21NO3S/c1-18(2)19(3,4)25-20(18)21(15-12-8-9-13-16(15)24-20)17(22)23-14-10-6-5-7-11-14/h5-13H,1-4H3
InChIKeyOTLRASHAQAKZNB-UHFFFAOYSA-N
MW355.46 g/mol
LogP5.29
Rot. Bonds1

About phenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate

phenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate (PubChem CID 10689575) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is phenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate.

Molecular Properties

Compound Namephenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate
PubChem CID10689575
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Namephenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate
SMILESCC1(C)SC2(Oc3ccccc3N2C(=O)Oc2ccccc2)C1(C)C
InChIInChI=1S/C20H21NO3S/c1-18(2)19(3,4)25-20(18)21(15-12-8-9-13-16(15)24-20)17(22)23-14-10-6-5-7-11-14/h5-13H,1-4H3
InChIKeyOTLRASHAQAKZNB-UHFFFAOYSA-N
XLogP5.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze phenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-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',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate?
The IUPAC name of phenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate (CID 10689575) is phenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate.
What is the SMILES notation for phenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate?
The canonical SMILES for phenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate is CC1(C)SC2(Oc3ccccc3N2C(=O)Oc2ccccc2)C1(C)C.
What is the InChIKey of phenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate?
The InChIKey is OTLRASHAQAKZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-18(2)19(3,4)25-20(18)21(15-12-8-9-13-16(15)24-20)17(22)23-14-10-6-5-7-11-14/h5-13H,1-4H3.
What are the key properties of phenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate?
phenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2',2',3',3'-tetramethylspiro[1,3-benzoxazole-2,4'-thietane]-3-carboxylate is sourced from PubChem (CID 10689575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).