methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate

C17H15NO5S — CID 35351253

IUPACmethyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)N(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C17H15NO5S/c1-11-4-3-5-12(8-11)10-18-16(19)14-7-6-13(17(20)23-2)9-15(14)24(18,21)22/h3-9H,10H2,1-2H3
InChIKeyOBBOJVMYXGIMHX-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.13
Rot. Bonds3

About methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate

methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate (PubChem CID 35351253) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
PubChem CID35351253
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Namemethyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)N(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C17H15NO5S/c1-11-4-3-5-12(8-11)10-18-16(19)14-7-6-13(17(20)23-2)9-15(14)24(18,21)22/h3-9H,10H2,1-2H3
InChIKeyOBBOJVMYXGIMHX-UHFFFAOYSA-N
XLogP2.13
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 1-[(3-methylphenyl)methyl]-6-oxopyridine-3-carboxylate
CID 30093772
tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
CID 118707404
methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
CID 156703114
2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 3605604
tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate
CID 118707410
methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
CID 6501514
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid
CID 120703198
6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 167889195
2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952737
2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60527140
[(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 166228058
methyl 4-[[2-(3-methylphenyl)acetyl]amino]benzoate
CID 6466904

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate (CID 35351253) is methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)S(=O)(=O)N(Cc1cccc(C)c1)C2=O.
What is the InChIKey of methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
The InChIKey is OBBOJVMYXGIMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-11-4-3-5-12(8-11)10-18-16(19)14-7-6-13(17(20)23-2)9-15(14)24(18,21)22/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate?
methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate is sourced from PubChem (CID 35351253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).