methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate

C16H13ClFNO4S — CID 142502435

IUPACmethyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)S(=O)(=O)C2
InChIInChI=1S/C16H13ClFNO4S/c1-23-16(20)10-5-6-11-9-24(21,22)19(15(11)7-10)8-12-13(17)3-2-4-14(12)18/h2-7H,8-9H2,1H3
InChIKeyHBBLNWRPJBMMRY-UHFFFAOYSA-N
MW369.80 g/mol
LogP3.12
Rot. Bonds3

About methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate

methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate (PubChem CID 142502435) has the molecular formula C16H13ClFNO4S and a molecular weight of 369.80 g/mol. Its IUPAC name is methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate
PubChem CID142502435
Molecular FormulaC16H13ClFNO4S
Molecular Weight369.80 g/mol
Exact Mass369.02
IUPAC Namemethyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)S(=O)(=O)C2
InChIInChI=1S/C16H13ClFNO4S/c1-23-16(20)10-5-6-11-9-24(21,22)19(15(11)7-10)8-12-13(17)3-2-4-14(12)18/h2-7H,8-9H2,1H3
InChIKeyHBBLNWRPJBMMRY-UHFFFAOYSA-N
XLogP3.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinoline-7-carboxylate
CID 142502304
methyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 129138321
methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
CID 142502388
dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55361758
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate
CID 43087990
1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinoline-7-carboxylic acid
CID 146525607
methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 43920291
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
methyl (4R)-1-[(2-fluoro-6-methylphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxylate
CID 166997421
methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate
CID 51100967
N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethoxybenzamide
CID 2810689
methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate
CID 58553414

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate?
The IUPAC name of methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate (CID 142502435) is methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)S(=O)(=O)C2.
What is the InChIKey of methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate?
The InChIKey is HBBLNWRPJBMMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO4S/c1-23-16(20)10-5-6-11-9-24(21,22)19(15(11)7-10)8-12-13(17)3-2-4-14(12)18/h2-7H,8-9H2,1H3.
What are the key properties of methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate?
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate has a molecular weight of 369.80 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazole-6-carboxylate is sourced from PubChem (CID 142502435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).