(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate

C17H14N2O3S — CID 3287449

IUPAC(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H14N2O3S/c1-11(16(20)19-13-5-3-2-4-6-13)22-17(21)12-7-8-14-15(9-12)23-10-18-14/h2-11H,1H3,(H,19,20)
InChIKeyVYDHVQVDZVVKHR-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.48
Rot. Bonds4

About (1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate

(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate (PubChem CID 3287449) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
PubChem CID3287449
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H14N2O3S/c1-11(16(20)19-13-5-3-2-4-6-13)22-17(21)12-7-8-14-15(9-12)23-10-18-14/h2-11H,1H3,(H,19,20)
InChIKeyVYDHVQVDZVVKHR-UHFFFAOYSA-N
XLogP3.48
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 26004569
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276374
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2527908
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2633854
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596907
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 18091054
[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596852
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161538
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161767
(1-anilino-1-oxopropan-2-yl) 3-hydroxybenzoate
CID 24687453
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276535

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate (CID 3287449) is (1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate is CC(OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate?
The InChIKey is VYDHVQVDZVVKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-11(16(20)19-13-5-3-2-4-6-13)22-17(21)12-7-8-14-15(9-12)23-10-18-14/h2-11H,1H3,(H,19,20).
What are the key properties of (1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate?
(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate has a molecular weight of 326.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3287449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).