[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

C17H12ClFN2O3S — CID 2161538

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H12ClFN2O3S/c1-9(16(22)21-13-5-3-11(19)7-12(13)18)24-17(23)10-2-4-14-15(6-10)25-8-20-14/h2-9H,1H3,(H,21,22)/t9-/m0/s1
InChIKeyHXNUVBJGEFLTPF-VIFPVBQESA-N
MW378.81 g/mol
LogP4.27
Rot. Bonds4

About [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2161538) has the molecular formula C17H12ClFN2O3S and a molecular weight of 378.81 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
PubChem CID2161538
Molecular FormulaC17H12ClFN2O3S
Molecular Weight378.81 g/mol
Exact Mass378.02
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H12ClFN2O3S/c1-9(16(22)21-13-5-3-11(19)7-12(13)18)24-17(23)10-2-4-14-15(6-10)25-8-20-14/h2-9H,1H3,(H,21,22)/t9-/m0/s1
InChIKeyHXNUVBJGEFLTPF-VIFPVBQESA-N
XLogP4.27
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717075
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2633854
(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276374
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 7716976
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2527908
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596907
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 26004569
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859879
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010358
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42972297
[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596852

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (CID 2161538) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is C[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is HXNUVBJGEFLTPF-VIFPVBQESA-N. The full InChI is InChI=1S/C17H12ClFN2O3S/c1-9(16(22)21-13-5-3-11(19)7-12(13)18)24-17(23)10-2-4-14-15(6-10)25-8-20-14/h2-9H,1H3,(H,21,22)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 378.81 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2161538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).