(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide

C14H13N3O2S2 — CID 97248805

IUPAC(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2s1)C(=O)NCc1ccon1
InChIInChI=1S/C14H13N3O2S2/c1-9(13(18)15-8-10-6-7-19-17-10)20-14-16-11-4-2-3-5-12(11)21-14/h2-7,9H,8H2,1H3,(H,15,18)/t9-/m0/s1
InChIKeyOFZNGSBLSORNSZ-VIFPVBQESA-N
MW319.41 g/mol
LogP3.08
Rot. Bonds5

About (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide (PubChem CID 97248805) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide
PubChem CID97248805
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2s1)C(=O)NCc1ccon1
InChIInChI=1S/C14H13N3O2S2/c1-9(13(18)15-8-10-6-7-19-17-10)20-14-16-11-4-2-3-5-12(11)21-14/h2-7,9H,8H2,1H3,(H,15,18)/t9-/m0/s1
InChIKeyOFZNGSBLSORNSZ-VIFPVBQESA-N
XLogP3.08
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide
CID 46620393
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809
1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 2211928
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 3950799
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41323684
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
N'-[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]-2-hydroxybenzohydrazide
CID 97249038
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7465377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide (CID 97248805) is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide is C[C@H](Sc1nc2ccccc2s1)C(=O)NCc1ccon1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide?
The InChIKey is OFZNGSBLSORNSZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-9(13(18)15-8-10-6-7-19-17-10)20-14-16-11-4-2-3-5-12(11)21-14/h2-7,9H,8H2,1H3,(H,15,18)/t9-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide?
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide has a molecular weight of 319.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide is sourced from PubChem (CID 97248805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).