(2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol

C20H29NO5S2 — CID 10574503

IUPAC(2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol
SMILESCO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)CS(=O)(=O)c1nc2ccccc2s1)[C@H](C)O
InChIInChI=1S/C20H29NO5S2/c1-12(10-20(4)18(26-20)13(2)17(25-5)14(3)22)11-28(23,24)19-21-15-8-6-7-9-16(15)27-19/h6-9,12-14,17-18,22H,10-11H2,1-5H3/t12-,13+,14-,17+,18+,20+/m0/s1
InChIKeyLESBFSYMTKJGMD-NRSFDJQYSA-N
MW427.59 g/mol
LogP3.29
Rot. Bonds9

About (2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol

(2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol (PubChem CID 10574503) has the molecular formula C20H29NO5S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is (2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol.

Molecular Properties

Compound Name(2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol
PubChem CID10574503
Molecular FormulaC20H29NO5S2
Molecular Weight427.59 g/mol
Exact Mass427.15
IUPAC Name(2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol
SMILESCO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)CS(=O)(=O)c1nc2ccccc2s1)[C@H](C)O
InChIInChI=1S/C20H29NO5S2/c1-12(10-20(4)18(26-20)13(2)17(25-5)14(3)22)11-28(23,24)19-21-15-8-6-7-9-16(15)27-19/h6-9,12-14,17-18,22H,10-11H2,1-5H3/t12-,13+,14-,17+,18+,20+/m0/s1
InChIKeyLESBFSYMTKJGMD-NRSFDJQYSA-N
XLogP3.29
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol with MolForge

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Related Compounds

[(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 11060439
[(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 640706
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 11827319
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole
CID 11313020
2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole
CID 102124095
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68716652
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one
CID 146509399
(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol
CID 46177813

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol?
The IUPAC name of (2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol (CID 10574503) is (2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol.
What is the SMILES notation for (2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol?
The canonical SMILES for (2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol is CO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)CS(=O)(=O)c1nc2ccccc2s1)[C@H](C)O.
What is the InChIKey of (2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol?
The InChIKey is LESBFSYMTKJGMD-NRSFDJQYSA-N. The full InChI is InChI=1S/C20H29NO5S2/c1-12(10-20(4)18(26-20)13(2)17(25-5)14(3)22)11-28(23,24)19-21-15-8-6-7-9-16(15)27-19/h6-9,12-14,17-18,22H,10-11H2,1-5H3/t12-,13+,14-,17+,18+,20+/m0/s1.
What are the key properties of (2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol?
(2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol has a molecular weight of 427.59 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-[(2R,3R)-3-[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropyl]-3-methyloxiran-2-yl]-3-methoxypentan-2-ol is sourced from PubChem (CID 10574503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).