methyl 2-(phenothiazine-10-carbonylamino)benzoate

C21H16N2O3S — CID 1045457

IUPACmethyl 2-(phenothiazine-10-carbonylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H16N2O3S/c1-26-20(24)14-8-2-3-9-15(14)22-21(25)23-16-10-4-6-12-18(16)27-19-13-7-5-11-17(19)23/h2-13H,1H3,(H,22,25)
InChIKeySEFPOGFGLQJCNQ-UHFFFAOYSA-N
MW376.44 g/mol
LogP5.31
Rot. Bonds2

About methyl 2-(phenothiazine-10-carbonylamino)benzoate

methyl 2-(phenothiazine-10-carbonylamino)benzoate (PubChem CID 1045457) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is methyl 2-(phenothiazine-10-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(phenothiazine-10-carbonylamino)benzoate
PubChem CID1045457
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Namemethyl 2-(phenothiazine-10-carbonylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H16N2O3S/c1-26-20(24)14-8-2-3-9-15(14)22-21(25)23-16-10-4-6-12-18(16)27-19-13-7-5-11-17(19)23/h2-13H,1H3,(H,22,25)
InChIKeySEFPOGFGLQJCNQ-UHFFFAOYSA-N
XLogP5.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate
CID 169083583
N'-(2-methoxybenzoyl)phenothiazine-10-carbohydrazide
CID 4928367
N-(2,5-dimethoxyphenyl)phenothiazine-10-carboxamide
CID 4194410
N-(5-methoxy-2-methyl-4-nitrophenyl)phenothiazine-10-carboxamide
CID 3721974
methyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate
CID 8591972
N-[4-(dimethylamino)phenyl]phenothiazine-10-carboxamide
CID 3709693
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate
CID 28572191
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
N-[2-chloro-5-(trifluoromethyl)phenyl]phenothiazine-10-carboxamide
CID 19916626
methyl 10-carbonochloridoylphenothiazine-3-carboxylate
CID 154117249
N-[4-(cyclopropanecarbonylamino)-2,5-diethoxyphenyl]phenothiazine-10-carboxamide
CID 1441405

Frequently Asked Questions

What is the IUPAC name of methyl 2-(phenothiazine-10-carbonylamino)benzoate?
The IUPAC name of methyl 2-(phenothiazine-10-carbonylamino)benzoate (CID 1045457) is methyl 2-(phenothiazine-10-carbonylamino)benzoate.
What is the SMILES notation for methyl 2-(phenothiazine-10-carbonylamino)benzoate?
The canonical SMILES for methyl 2-(phenothiazine-10-carbonylamino)benzoate is COC(=O)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of methyl 2-(phenothiazine-10-carbonylamino)benzoate?
The InChIKey is SEFPOGFGLQJCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-26-20(24)14-8-2-3-9-15(14)22-21(25)23-16-10-4-6-12-18(16)27-19-13-7-5-11-17(19)23/h2-13H,1H3,(H,22,25).
What are the key properties of methyl 2-(phenothiazine-10-carbonylamino)benzoate?
methyl 2-(phenothiazine-10-carbonylamino)benzoate has a molecular weight of 376.44 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(phenothiazine-10-carbonylamino)benzoate is sourced from PubChem (CID 1045457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).