(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate

C11H10NO2S2- — CID 6927172

IUPAC(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESCC[C@H](Sc1nc2ccccc2s1)C(=O)[O-]
InChIInChI=1S/C11H11NO2S2/c1-2-8(10(13)14)15-11-12-7-5-3-4-6-9(7)16-11/h3-6,8H,2H2,1H3,(H,13,14)/p-1/t8-/m0/s1
InChIKeyQYKKOQIKRSOKTR-QMMMGPOBSA-M
MW252.34 g/mol
LogP1.92
Rot. Bonds4

About (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate (PubChem CID 6927172) has the molecular formula C11H10NO2S2- and a molecular weight of 252.34 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
PubChem CID6927172
Molecular FormulaC11H10NO2S2-
Molecular Weight252.34 g/mol
Exact Mass252.02
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESCC[C@H](Sc1nc2ccccc2s1)C(=O)[O-]
InChIInChI=1S/C11H11NO2S2/c1-2-8(10(13)14)15-11-12-7-5-3-4-6-9(7)16-11/h3-6,8H,2H2,1H3,(H,13,14)/p-1/t8-/m0/s1
InChIKeyQYKKOQIKRSOKTR-QMMMGPOBSA-M
XLogP1.92
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 784165
2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide
CID 70410957
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide
CID 129441301
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylbut-3-en-2-ylideneamino)butanamide
CID 4086104
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]butanamide
CID 6006342
3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine
CID 43530092
N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide
CID 7032066

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate (CID 6927172) is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate is CC[C@H](Sc1nc2ccccc2s1)C(=O)[O-].
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The InChIKey is QYKKOQIKRSOKTR-QMMMGPOBSA-M. The full InChI is InChI=1S/C11H11NO2S2/c1-2-8(10(13)14)15-11-12-7-5-3-4-6-9(7)16-11/h3-6,8H,2H2,1H3,(H,13,14)/p-1/t8-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate has a molecular weight of 252.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 6927172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).