methyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate

C14H13NO3S — CID 1258835

IUPACmethyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SC1=C(CCCC1=O)N2
InChIInChI=1S/C14H13NO3S/c1-18-14(17)8-5-6-9-12(7-8)19-13-10(15-9)3-2-4-11(13)16/h5-7,15H,2-4H2,1H3
InChIKeyBOMACXCNXXRYFX-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.96
Rot. Bonds1

About methyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate

methyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate (PubChem CID 1258835) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate
PubChem CID1258835
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Namemethyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SC1=C(CCCC1=O)N2
InChIInChI=1S/C14H13NO3S/c1-18-14(17)8-5-6-9-12(7-8)19-13-10(15-9)3-2-4-11(13)16/h5-7,15H,2-4H2,1H3
InChIKeyBOMACXCNXXRYFX-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-{[2-(methylthio)benzoyl]amino}benzoate
CID 1243177
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 68475223
Methyl 4-{[(phenylsulfanyl)acetyl]amino}benzoate
CID 807677
Methyl 4-({[(4-fluorophenyl)sulfanyl]acetyl}amino)benzoate
CID 893424
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 11389961
Methyl 4-({[2-(ethylsulfanyl)phenyl]carbonyl}amino)benzoate
CID 2211122
10H-Phenothiazine-3-carboxylic acid
CID 292784
Methyl 4-amino-3-(ethylsulfanyl)benzoate
CID 82008069
methyl 3-oxo-4H-1,4-benzothiazine-5-carboxylate
CID 115096558
Methyl 4-{[3-(phenylsulfanyl)propanoyl]amino}benzoate
CID 971982
methyl 4-{[(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetyl]amino}benzoate
CID 2872678
ethyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
CID 2919332

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate?
The IUPAC name of methyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate (CID 1258835) is methyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate?
The canonical SMILES for methyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate is COC(=O)c1ccc2c(c1)SC1=C(CCCC1=O)N2.
What is the InChIKey of methyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate?
The InChIKey is BOMACXCNXXRYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-18-14(17)8-5-6-9-12(7-8)19-13-10(15-9)3-2-4-11(13)16/h5-7,15H,2-4H2,1H3.
What are the key properties of methyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate?
methyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate has a molecular weight of 275.33 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-7,8,9,10-tetrahydrophenothiazine-3-carboxylate is sourced from PubChem (CID 1258835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).