2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one

C14H17N3O2S2 — CID 61358066

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCC(Sc1nc2ccc(N)cc2s1)C(=O)N1CCOCC1
InChIInChI=1S/C14H17N3O2S2/c1-9(13(18)17-4-6-19-7-5-17)20-14-16-11-3-2-10(15)8-12(11)21-14/h2-3,8-9H,4-7,15H2,1H3
InChIKeyWYKYGAVGFHSMFJ-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.22
Rot. Bonds3

About 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one (PubChem CID 61358066) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
PubChem CID61358066
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCC(Sc1nc2ccc(N)cc2s1)C(=O)N1CCOCC1
InChIInChI=1S/C14H17N3O2S2/c1-9(13(18)17-4-6-19-7-5-17)20-14-16-11-3-2-10(15)8-12(11)21-14/h2-3,8-9H,4-7,15H2,1H3
InChIKeyWYKYGAVGFHSMFJ-UHFFFAOYSA-N
XLogP2.22
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 16525767
2-(4-amino-2-methoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 79830536
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7795906
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 43117472
N-[1-[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]piperidin-4-yl]acetamide
CID 97248741
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 98751980
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 112781150
(2R)-2-(4-methylquinolin-2-yl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 41138346
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
4-amino-N-[6-(morpholine-4-carbonyl)-1,3-benzothiazol-2-yl]benzamide
CID 1160398
(2S)-2-(4-methoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 28632965
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]propanamide
CID 69237126

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one (CID 61358066) is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one is CC(Sc1nc2ccc(N)cc2s1)C(=O)N1CCOCC1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is WYKYGAVGFHSMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-9(13(18)17-4-6-19-7-5-17)20-14-16-11-3-2-10(15)8-12(11)21-14/h2-3,8-9H,4-7,15H2,1H3.
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one?
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 323.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 61358066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).