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

C17H14N2O4S — CID 22423105

IUPACmethyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C17H14N2O4S/c1-23-16(21)11-6-8-12(9-7-11)18-15(20)10-19-13-4-2-3-5-14(13)24-17(19)22/h2-9H,10H2,1H3,(H,18,20)
InChIKeyXVYPWWYGARVKCS-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.49
Rot. Bonds4

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

methyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate (PubChem CID 22423105) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate
PubChem CID22423105
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Namemethyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C17H14N2O4S/c1-23-16(21)11-6-8-12(9-7-11)18-15(20)10-19-13-4-2-3-5-14(13)24-17(19)22/h2-9H,10H2,1H3,(H,18,20)
InChIKeyXVYPWWYGARVKCS-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

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Related Compounds

2-(2-oxo-1,3-benzothiazol-3-yl)-N-phenylacetamide
CID 705122
N-(2-methoxyphenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 1081529
N-(4-acetylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 3647299
N-(4-methoxyphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767797
2-(2-oxo-1,3-benzothiazol-3-yl)-N-pyridin-3-ylacetamide
CID 22423087
methyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate
CID 26098218
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 644429
methyl 4-[[2-(2-methyl-6-oxo-1-pyridinyl)acetyl]amino]benzoate
CID 75366166
N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 752445
3-(2-oxo-1,3-benzothiazol-3-yl)-N-(4-phenoxyphenyl)propanamide
CID 7455295
N-(4,6-dimethyl-2-pyridinyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 10567177
methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate
CID 163322958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate (CID 22423105) is methyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1.
What is the InChIKey of methyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate?
The InChIKey is XVYPWWYGARVKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-23-16(21)11-6-8-12(9-7-11)18-15(20)10-19-13-4-2-3-5-14(13)24-17(19)22/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of methyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate?
methyl 4-[[2-(2-oxo-1,3-benzothiazol-3-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 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 22423105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).