[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C16H15N3O3S — CID 7190398

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@](C#N)(NC(=O)COC(=O)c1ccc2ncsc2c1)C1CC1
InChIInChI=1S/C16H15N3O3S/c1-16(8-17,11-3-4-11)19-14(20)7-22-15(21)10-2-5-12-13(6-10)23-9-18-12/h2,5-6,9,11H,3-4,7H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyBOAHGZJZYGIDHB-MRXNPFEDSA-N
MW329.38 g/mol
LogP2.26
Rot. Bonds5

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 7190398) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID7190398
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@](C#N)(NC(=O)COC(=O)c1ccc2ncsc2c1)C1CC1
InChIInChI=1S/C16H15N3O3S/c1-16(8-17,11-3-4-11)19-14(20)7-22-15(21)10-2-5-12-13(6-10)23-9-18-12/h2,5-6,9,11H,3-4,7H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyBOAHGZJZYGIDHB-MRXNPFEDSA-N
XLogP2.26
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715008
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7726040
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013431
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4797418
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595513
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521086
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597185
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445435
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649995
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596743
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519331

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 7190398) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is C[C@](C#N)(NC(=O)COC(=O)c1ccc2ncsc2c1)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is BOAHGZJZYGIDHB-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-16(8-17,11-3-4-11)19-14(20)7-22-15(21)10-2-5-12-13(6-10)23-9-18-12/h2,5-6,9,11H,3-4,7H2,1H3,(H,19,20)/t16-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7190398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).