methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate

C16H14N2O3S — CID 155514181

IUPACmethyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNn2sc3ccccc3c2=O)cc1
InChIInChI=1S/C16H14N2O3S/c1-21-16(20)12-8-6-11(7-9-12)10-17-18-15(19)13-4-2-3-5-14(13)22-18/h2-9,17H,10H2,1H3
InChIKeyJNUULGFTZZVLQV-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.59
Rot. Bonds4

About methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate

methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate (PubChem CID 155514181) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate
PubChem CID155514181
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Namemethyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNn2sc3ccccc3c2=O)cc1
InChIInChI=1S/C16H14N2O3S/c1-21-16(20)12-8-6-11(7-9-12)10-17-18-15(19)13-4-2-3-5-14(13)22-18/h2-9,17H,10H2,1H3
InChIKeyJNUULGFTZZVLQV-UHFFFAOYSA-N
XLogP2.59
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(3-Oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid
CID 155520585
Benzoic acid, 2-[[(phenylmethyl)amino]thio]-, methyl ester
CID 10445979
Benzoic acid, 2-[(benzoylamino)thio]-, methyl ester
CID 11778802
Dimethyl 2-[[(4-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate
CID 24421416
Dimethyl 2-[[(2-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate
CID 26980523
Methyl 3-[[(4-fluorobenzoyl)amino]sulfamoyl]-4-methylbenzoate
CID 46604259
Benzoic acid, 2-[(3-oxo-1,2-benzisothiazol-2(3H)-yl)thio]-, methyl ester
CID 9926978
Ethyl 2-[(3-oxo-1,2-benzothiazol-2-yl)sulfanyl]benzoate
CID 9967357
Methyl 3-Hydroxybenzo[d]isothiazole-6-carboxylate
CID 19076707
Methyl 2-benzoyl-3-oxo-1,2-benzothiazole-6-carboxylate
CID 53822018
Prop-1-ynyl 3-oxo-1,2-benzothiazole-6-carboxylate
CID 57540323
Ethyl 3-oxo-1,2-benzothiazole-6-carboxylate
CID 57645562

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate (CID 155514181) is methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNn2sc3ccccc3c2=O)cc1.
What is the InChIKey of methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate?
The InChIKey is JNUULGFTZZVLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-21-16(20)12-8-6-11(7-9-12)10-17-18-15(19)13-4-2-3-5-14(13)22-18/h2-9,17H,10H2,1H3.
What are the key properties of methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate?
methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate has a molecular weight of 314.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 155514181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).