tert-butyl phenothiazine-10-carboxylate

C17H17NO2S — CID 44568319

IUPACtert-butyl phenothiazine-10-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-17(2,3)20-16(19)18-12-8-4-6-10-14(12)21-15-11-7-5-9-13(15)18/h4-11H,1-3H3
InChIKeyZJCHCPTZZNZOLM-UHFFFAOYSA-N
MW299.39 g/mol
LogP5.22
Rot. Bonds

About tert-butyl phenothiazine-10-carboxylate

tert-butyl phenothiazine-10-carboxylate (PubChem CID 44568319) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is tert-butyl phenothiazine-10-carboxylate.

Molecular Properties

Compound Nametert-butyl phenothiazine-10-carboxylate
PubChem CID44568319
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Nametert-butyl phenothiazine-10-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-17(2,3)20-16(19)18-12-8-4-6-10-14(12)21-15-11-7-5-9-13(15)18/h4-11H,1-3H3
InChIKeyZJCHCPTZZNZOLM-UHFFFAOYSA-N
XLogP5.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.39
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl phenothiazine-10-carboxylate?
The IUPAC name of tert-butyl phenothiazine-10-carboxylate (CID 44568319) is tert-butyl phenothiazine-10-carboxylate.
What is the SMILES notation for tert-butyl phenothiazine-10-carboxylate?
The canonical SMILES for tert-butyl phenothiazine-10-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of tert-butyl phenothiazine-10-carboxylate?
The InChIKey is ZJCHCPTZZNZOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-17(2,3)20-16(19)18-12-8-4-6-10-14(12)21-15-11-7-5-9-13(15)18/h4-11H,1-3H3.
What are the key properties of tert-butyl phenothiazine-10-carboxylate?
tert-butyl phenothiazine-10-carboxylate has a molecular weight of 299.39 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl phenothiazine-10-carboxylate is sourced from PubChem (CID 44568319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).