[3-(dimethylamino)phenyl] phenothiazine-10-carboxylate

C21H18N2O2S — CID 24905654

IUPAC[3-(dimethylamino)phenyl] phenothiazine-10-carboxylate
SMILESCN(C)c1cccc(OC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C21H18N2O2S/c1-22(2)15-8-7-9-16(14-15)25-21(24)23-17-10-3-5-12-19(17)26-20-13-6-4-11-18(20)23/h3-14H,1-2H3
InChIKeyUCJSIBVJIPKASB-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.55
Rot. Bonds2

About [3-(dimethylamino)phenyl] phenothiazine-10-carboxylate

[3-(dimethylamino)phenyl] phenothiazine-10-carboxylate (PubChem CID 24905654) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl] phenothiazine-10-carboxylate.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl] phenothiazine-10-carboxylate
PubChem CID24905654
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name[3-(dimethylamino)phenyl] phenothiazine-10-carboxylate
SMILESCN(C)c1cccc(OC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C21H18N2O2S/c1-22(2)15-8-7-9-16(14-15)25-21(24)23-17-10-3-5-12-19(17)26-20-13-6-4-11-18(20)23/h3-14H,1-2H3
InChIKeyUCJSIBVJIPKASB-UHFFFAOYSA-N
XLogP5.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl] phenothiazine-10-carboxylate?
The IUPAC name of [3-(dimethylamino)phenyl] phenothiazine-10-carboxylate (CID 24905654) is [3-(dimethylamino)phenyl] phenothiazine-10-carboxylate.
What is the SMILES notation for [3-(dimethylamino)phenyl] phenothiazine-10-carboxylate?
The canonical SMILES for [3-(dimethylamino)phenyl] phenothiazine-10-carboxylate is CN(C)c1cccc(OC(=O)N2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of [3-(dimethylamino)phenyl] phenothiazine-10-carboxylate?
The InChIKey is UCJSIBVJIPKASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-22(2)15-8-7-9-16(14-15)25-21(24)23-17-10-3-5-12-19(17)26-20-13-6-4-11-18(20)23/h3-14H,1-2H3.
What are the key properties of [3-(dimethylamino)phenyl] phenothiazine-10-carboxylate?
[3-(dimethylamino)phenyl] phenothiazine-10-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl] phenothiazine-10-carboxylate is sourced from PubChem (CID 24905654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).