[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

C20H17NO3S — CID 7190302

IUPAC[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H17NO3S/c1-12(19(22)15-6-5-13-3-2-4-14(13)9-15)24-20(23)16-7-8-17-18(10-16)25-11-21-17/h5-12H,2-4H2,1H3/t12-/m1/s1
InChIKeyKZWNVKLIZFQTNX-GFCCVEGCSA-N
MW351.43 g/mol
LogP4.21
Rot. Bonds4

About [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (PubChem CID 7190302) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
PubChem CID7190302
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H17NO3S/c1-12(19(22)15-6-5-13-3-2-4-14(13)9-15)24-20(23)16-7-8-17-18(10-16)25-11-21-17/h5-12H,2-4H2,1H3/t12-/m1/s1
InChIKeyKZWNVKLIZFQTNX-GFCCVEGCSA-N
XLogP4.21
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596852
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7785718
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276658
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 43030638
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503402
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834734
propan-2-yl 2,3-dihydro-1H-indene-5-carboxylate
CID 60704491
(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7490560
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666637
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 24980828

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (CID 7190302) is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is C[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is KZWNVKLIZFQTNX-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-12(19(22)15-6-5-13-3-2-4-14(13)9-15)24-20(23)16-7-8-17-18(10-16)25-11-21-17/h5-12H,2-4H2,1H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7190302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).