methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate

C15H11NO3S — CID 25067463

IUPACmethyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIInChI=1S/C15H11NO3S/c1-19-15(18)10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)20-16/h2-9H,1H3
InChIKeyYZRVQRVLCVYTKC-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.84
Rot. Bonds2

About methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate

methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate (PubChem CID 25067463) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate
PubChem CID25067463
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Namemethyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIInChI=1S/C15H11NO3S/c1-19-15(18)10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)20-16/h2-9H,1H3
InChIKeyYZRVQRVLCVYTKC-UHFFFAOYSA-N
XLogP2.84
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 667806
N[(4MeOCO)Ph]benzoisothiazolone
CID 13346521
2-(4-Methoxyphenyl)-1,2-benzothiazol-3-one
CID 11054313
Methyl 3-benzamidobenzoate
CID 730618
Ethyl 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)benzoate
CID 2467794
3-(3-Oxo-1,2-benzothiazol-2-yl)benzoic acid
CID 25181200
Methyl2-[(2,5-dioxo-1-phenyl-3-pyrrolidinyl)thio]benzoate
CID 4133271
2-(m-Tolyl)-1,2-benzothiazol-3-one
CID 22416241
2-[4-(3-Oxo-1,2-benzothiazol-2-yl)phenyl]acetic acid
CID 462937
3-(1,1,3-Trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-yl)-benzoic acid methyl ester
CID 650680
Ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
CID 971345
Methyl2-{[1-(3-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]thio}benzoate
CID 3365451

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate?
The IUPAC name of methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate (CID 25067463) is methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate.
What is the SMILES notation for methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate?
The canonical SMILES for methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate is COC(=O)c1cccc(-n2sc3ccccc3c2=O)c1.
What is the InChIKey of methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate?
The InChIKey is YZRVQRVLCVYTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-19-15(18)10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)20-16/h2-9H,1H3.
What are the key properties of methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate?
methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate has a molecular weight of 285.32 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 25067463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).