methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate

C19H16Cl2FNO3S — CID 142502388

IUPACmethyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C(C)(CCl)S2
InChIInChI=1S/C19H16Cl2FNO3S/c1-19(10-20)18(25)23(9-12-13(21)4-3-5-14(12)22)15-8-11(17(24)26-2)6-7-16(15)27-19/h3-8H,9-10H2,1-2H3
InChIKeyOJALFHUKEVGUEV-UHFFFAOYSA-N
MW428.31 g/mol
LogP4.90
Rot. Bonds4

About methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate

methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate (PubChem CID 142502388) has the molecular formula C19H16Cl2FNO3S and a molecular weight of 428.31 g/mol. Its IUPAC name is methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
PubChem CID142502388
Molecular FormulaC19H16Cl2FNO3S
Molecular Weight428.31 g/mol
Exact Mass427.02
IUPAC Namemethyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C(C)(CCl)S2
InChIInChI=1S/C19H16Cl2FNO3S/c1-19(10-20)18(25)23(9-12-13(21)4-3-5-14(12)22)15-8-11(17(24)26-2)6-7-16(15)27-19/h3-8H,9-10H2,1-2H3
InChIKeyOJALFHUKEVGUEV-UHFFFAOYSA-N
XLogP4.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

methyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 129138321
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinoline-7-carboxylate
CID 142502304
5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990772
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate
CID 142502435
phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 166061398
1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxoindole-6-carboxamide
CID 142502538
3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 142502443
methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 165340774
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate
CID 43087990
1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide
CID 170073824
methyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate
CID 146638204
dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55361758

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate?
The IUPAC name of methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate (CID 142502388) is methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C(C)(CCl)S2.
What is the InChIKey of methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate?
The InChIKey is OJALFHUKEVGUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FNO3S/c1-19(10-20)18(25)23(9-12-13(21)4-3-5-14(12)22)15-8-11(17(24)26-2)6-7-16(15)27-19/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate?
methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate has a molecular weight of 428.31 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 142502388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).