4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide

C9H14N2O3S2 — CID 70749411

IUPAC4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide
SMILESCCc1nc(CN2CCOCS2(=O)=O)cs1
InChIInChI=1S/C9H14N2O3S2/c1-2-9-10-8(6-15-9)5-11-3-4-14-7-16(11,12)13/h6H,2-5,7H2,1H3
InChIKeyOOONTHYFJMQFGE-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.82
Rot. Bonds3

About 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide

4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide (PubChem CID 70749411) has the molecular formula C9H14N2O3S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide.

Molecular Properties

Compound Name4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide
PubChem CID70749411
Molecular FormulaC9H14N2O3S2
Molecular Weight262.36 g/mol
Exact Mass262.04
IUPAC Name4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide
SMILESCCc1nc(CN2CCOCS2(=O)=O)cs1
InChIInChI=1S/C9H14N2O3S2/c1-2-9-10-8(6-15-9)5-11-3-4-14-7-16(11,12)13/h6H,2-5,7H2,1H3
InChIKeyOOONTHYFJMQFGE-UHFFFAOYSA-N
XLogP0.82
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-Propan-2-yl-1,3-thiazol-4-yl)methyl]morpholine
CID 51086508
4-[(2-Propyl-1,3-thiazol-4-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 71879328
N-ethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanesulfonamide
CID 71996871
(3S)-4-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 96053157
N-[(2-Propyl-1,3-thiazol-4-YL)methyl]morpholine-4-sulfonamide
CID 122556075
N-[(4-ethyl-1,3-thiazol-2-yl)methyl]morpholine-4-sulfonamide
CID 131942873
N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]morpholine-4-sulfonamide
CID 164626724
(3R)-3-cyclopropyl-4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]morpholine
CID 164630336
2-Methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 90485341
2-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]-2-(trifluoromethyl)morpholine
CID 166248799
2-Methyl-4-{[4-(methylsulfonyl)piperazino]methyl}-1,3-thiazole
CID 706748
2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 45913876

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide?
The IUPAC name of 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide (CID 70749411) is 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide.
What is the SMILES notation for 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide?
The canonical SMILES for 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide is CCc1nc(CN2CCOCS2(=O)=O)cs1.
What is the InChIKey of 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide?
The InChIKey is OOONTHYFJMQFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S2/c1-2-9-10-8(6-15-9)5-11-3-4-14-7-16(11,12)13/h6H,2-5,7H2,1H3.
What are the key properties of 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide?
4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide has a molecular weight of 262.36 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide is sourced from PubChem (CID 70749411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).