dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate

C22H17NO4S — CID 169083583

IUPACdimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OC)c1N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H17NO4S/c1-26-21(24)14-8-7-9-15(22(25)27-2)20(14)23-16-10-3-5-12-18(16)28-19-13-6-4-11-17(19)23/h3-13H,1-2H3
InChIKeyMEQHSFURTSGJJP-UHFFFAOYSA-N
MW391.45 g/mol
LogP5.19
Rot. Bonds3

About dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate

dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate (PubChem CID 169083583) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate
PubChem CID169083583
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Namedimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OC)c1N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H17NO4S/c1-26-21(24)14-8-7-9-15(22(25)27-2)20(14)23-16-10-3-5-12-18(16)28-19-13-6-4-11-17(19)23/h3-13H,1-2H3
InChIKeyMEQHSFURTSGJJP-UHFFFAOYSA-N
XLogP5.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(phenothiazine-10-carbonylamino)benzoate
CID 1045457
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
10-(2,6-dimethoxy-4-methylphenyl)phenothiazine
CID 59572271
methyl 10-carbonochloridoylphenothiazine-3-carboxylate
CID 154117249
N'-(2-methoxybenzoyl)phenothiazine-10-carbohydrazide
CID 4928367
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
(2-oxo-2-phenothiazin-10-ylethyl) 2-methoxybenzoate
CID 2586236
10-(1,3,4,5,6,8-hexafluoro-7-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 177493168
methylamino phenothiazine-10-carboxylate;hydrochloride
CID 16680311
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate
CID 177478626

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate (CID 169083583) is dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)OC)c1N1c2ccccc2Sc2ccccc21.
What is the InChIKey of dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate?
The InChIKey is MEQHSFURTSGJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-26-21(24)14-8-7-9-15(22(25)27-2)20(14)23-16-10-3-5-12-18(16)28-19-13-6-4-11-17(19)23/h3-13H,1-2H3.
What are the key properties of dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate?
dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate has a molecular weight of 391.45 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 169083583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).