(5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

C20H27N3O7S — CID 87130128

IUPAC(5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
SMILESCO[C@]1(C)O[C@@H]([C@@H]2CN(c3ccc4c(c3)NC(=O)CS4)C(=O)O2)[C@H](CN)O[C@@]1(C)OC
InChIInChI=1S/C20H27N3O7S/c1-19(26-3)20(2,27-4)30-17(13(8-21)29-19)14-9-23(18(25)28-14)11-5-6-15-12(7-11)22-16(24)10-31-15/h5-7,13-14,17H,8-10,21H2,1-4H3,(H,22,24)/t13-,14-,17+,19+,20+/m0/s1
InChIKeyWBLQFAVXRGJHKF-MHFWZCSHSA-N
MW453.52 g/mol
LogP1.52
Rot. Bonds5

About (5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

(5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (PubChem CID 87130128) has the molecular formula C20H27N3O7S and a molecular weight of 453.52 g/mol. Its IUPAC name is (5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
PubChem CID87130128
Molecular FormulaC20H27N3O7S
Molecular Weight453.52 g/mol
Exact Mass453.16
IUPAC Name(5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
SMILESCO[C@]1(C)O[C@@H]([C@@H]2CN(c3ccc4c(c3)NC(=O)CS4)C(=O)O2)[C@H](CN)O[C@@]1(C)OC
InChIInChI=1S/C20H27N3O7S/c1-19(26-3)20(2,27-4)30-17(13(8-21)29-19)14-9-23(18(25)28-14)11-5-6-15-12(7-11)22-16(24)10-31-15/h5-7,13-14,17H,8-10,21H2,1-4H3,(H,22,24)/t13-,14-,17+,19+,20+/m0/s1
InChIKeyWBLQFAVXRGJHKF-MHFWZCSHSA-N
XLogP1.52
TPSA121.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (CID 87130128) is (5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is CO[C@]1(C)O[C@@H]([C@@H]2CN(c3ccc4c(c3)NC(=O)CS4)C(=O)O2)[C@H](CN)O[C@@]1(C)OC.
What is the InChIKey of (5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The InChIKey is WBLQFAVXRGJHKF-MHFWZCSHSA-N. The full InChI is InChI=1S/C20H27N3O7S/c1-19(26-3)20(2,27-4)30-17(13(8-21)29-19)14-9-23(18(25)28-14)11-5-6-15-12(7-11)22-16(24)10-31-15/h5-7,13-14,17H,8-10,21H2,1-4H3,(H,22,24)/t13-,14-,17+,19+,20+/m0/s1.
What are the key properties of (5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
(5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 453.52 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R,3S,5R,6R)-3-(aminomethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 87130128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).