(2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate

C17H12N2O4S — CID 2478326

IUPAC(2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)NC(=O)c1ccccc1
InChIInChI=1S/C17H12N2O4S/c20-15(19-16(21)11-4-2-1-3-5-11)9-23-17(22)12-6-7-13-14(8-12)24-10-18-13/h1-8,10H,9H2,(H,19,20,21)
InChIKeyNAJUTMBTWCQNPO-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.41
Rot. Bonds4

About (2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate

(2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate (PubChem CID 2478326) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
PubChem CID2478326
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name(2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)NC(=O)c1ccccc1
InChIInChI=1S/C17H12N2O4S/c20-15(19-16(21)11-4-2-1-3-5-11)9-23-17(22)12-6-7-13-14(8-12)24-10-18-13/h1-8,10H,9H2,(H,19,20,21)
InChIKeyNAJUTMBTWCQNPO-UHFFFAOYSA-N
XLogP2.41
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate?
The IUPAC name of (2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate (CID 2478326) is (2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)NC(=O)c1ccccc1.
What is the InChIKey of (2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate?
The InChIKey is NAJUTMBTWCQNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c20-15(19-16(21)11-4-2-1-3-5-11)9-23-17(22)12-6-7-13-14(8-12)24-10-18-13/h1-8,10H,9H2,(H,19,20,21).
What are the key properties of (2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate?
(2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate has a molecular weight of 340.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2478326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).