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

C17H14N2O4S — CID 56670281

IUPACmethyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cn2sc3ccccc3c2=O)c1
InChIInChI=1S/C17H14N2O4S/c1-23-17(22)11-5-4-6-12(9-11)18-15(20)10-19-16(21)13-7-2-3-8-14(13)24-19/h2-9H,10H2,1H3,(H,18,20)
InChIKeyLWZWKRXZDHQYDR-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.49
Rot. Bonds4

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

methyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate (PubChem CID 56670281) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
PubChem CID56670281
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Namemethyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cn2sc3ccccc3c2=O)c1
InChIInChI=1S/C17H14N2O4S/c1-23-17(22)11-5-4-6-12(9-11)18-15(20)10-19-16(21)13-7-2-3-8-14(13)24-19/h2-9H,10H2,1H3,(H,18,20)
InChIKeyLWZWKRXZDHQYDR-UHFFFAOYSA-N
XLogP2.49
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

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CID 108952857
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methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate
CID 51531165
methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate
CID 31321337
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
CID 6501514
ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate
CID 9228145
methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate
CID 64679224
2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 57393001
methyl 3-[[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
CID 124628761
methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 112999894
methyl 3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate
CID 41293042

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate (CID 56670281) is methyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)Cn2sc3ccccc3c2=O)c1.
What is the InChIKey of methyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
The InChIKey is LWZWKRXZDHQYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-23-17(22)11-5-4-6-12(9-11)18-15(20)10-19-16(21)13-7-2-3-8-14(13)24-19/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of methyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate?
methyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate has a molecular weight of 342.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 56670281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).