(5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one

C12H13N3O2S2 — CID 67744092

IUPAC(5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one
SMILESCSc1nc2ccc(N3C[C@H](CN)OC3=O)cc2s1
InChIInChI=1S/C12H13N3O2S2/c1-18-11-14-9-3-2-7(4-10(9)19-11)15-6-8(5-13)17-12(15)16/h2-4,8H,5-6,13H2,1H3/t8-/m0/s1
InChIKeyVXAVYFZRRMIEEL-QMMMGPOBSA-N
MW295.39 g/mol
LogP2.30
Rot. Bonds3

About (5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one (PubChem CID 67744092) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one
PubChem CID67744092
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name(5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one
SMILESCSc1nc2ccc(N3C[C@H](CN)OC3=O)cc2s1
InChIInChI=1S/C12H13N3O2S2/c1-18-11-14-9-3-2-7(4-10(9)19-11)15-6-8(5-13)17-12(15)16/h2-4,8H,5-6,13H2,1H3/t8-/m0/s1
InChIKeyVXAVYFZRRMIEEL-QMMMGPOBSA-N
XLogP2.30
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-5-(aminomethyl)-3-(3,4-dichlorophenyl)-1,3-oxazolidin-2-one
CID 42281775
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 59043630
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
5-(aminomethyl)-3-(3-methyl-1,2-benzoxazol-6-yl)-1,3-oxazolidin-2-one;hydrochloride
CID 68916606
5-(aminomethyl)-3-[3-fluoro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,3-oxazolidin-2-one
CID 142879229
5-(aminomethyl)-3-[3-fluoro-4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-1,3-oxazolidin-2-one
CID 129071143
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-1,3-oxazolidin-2-one
CID 129071122
(5S)-5-(aminomethyl)-3-(4-bromo-3-fluorophenyl)-1,3-oxazolidin-2-one
CID 44607680
5-(aminomethyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 71779050
1-[6-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3-benzothiazol-2-yl]piperidine-4-carbonitrile
CID 22069763
(5S)-5-(aminomethyl)-3-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 115056869
(4S)-4-hydroxy-4-[6-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3-benzothiazol-2-yl]butanamide
CID 15342518

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one (CID 67744092) is (5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one is CSc1nc2ccc(N3C[C@H](CN)OC3=O)cc2s1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one?
The InChIKey is VXAVYFZRRMIEEL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-18-11-14-9-3-2-7(4-10(9)19-11)15-6-8(5-13)17-12(15)16/h2-4,8H,5-6,13H2,1H3/t8-/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one?
(5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 295.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 67744092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).