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

C17H14N2O3S2 — CID 1386531

IUPACmethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C17H14N2O3S2/c1-22-16(21)11-6-2-3-7-12(11)18-15(20)10-23-17-19-13-8-4-5-9-14(13)24-17/h2-9H,10H2,1H3,(H,18,20)
InChIKeyPDOSATGBVNVWDC-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.81
Rot. Bonds5

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

methyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 1386531) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
PubChem CID1386531
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC Namemethyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C17H14N2O3S2/c1-22-16(21)11-6-2-3-7-12(11)18-15(20)10-23-17-19-13-8-4-5-9-14(13)24-17/h2-9H,10H2,1H3,(H,18,20)
InChIKeyPDOSATGBVNVWDC-UHFFFAOYSA-N
XLogP3.81
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate (CID 1386531) is methyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2s1.
What is the InChIKey of methyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is PDOSATGBVNVWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c1-22-16(21)11-6-2-3-7-12(11)18-15(20)10-23-17-19-13-8-4-5-9-14(13)24-17/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of methyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate?
methyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate has a molecular weight of 358.44 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 1386531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).