(3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one

C6H10N2O3S — CID 131122587

IUPAC(3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one
SMILESO=C1NS(=O)(=O)[C@@H]2CCCN[C@@H]12
InChIInChI=1S/C6H10N2O3S/c9-6-5-4(2-1-3-7-5)12(10,11)8-6/h4-5,7H,1-3H2,(H,8,9)/t4-,5-/m1/s1
InChIKeyKACIOJPSSPRLQD-RFZPGFLSSA-N
MW190.22 g/mol
LogP-1.43
Rot. Bonds

About (3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one

(3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one (PubChem CID 131122587) has the molecular formula C6H10N2O3S and a molecular weight of 190.22 g/mol. Its IUPAC name is (3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one.

Molecular Properties

Compound Name(3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one
PubChem CID131122587
Molecular FormulaC6H10N2O3S
Molecular Weight190.22 g/mol
Exact Mass190.04
IUPAC Name(3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one
SMILESO=C1NS(=O)(=O)[C@@H]2CCCN[C@@H]12
InChIInChI=1S/C6H10N2O3S/c9-6-5-4(2-1-3-7-5)12(10,11)8-6/h4-5,7H,1-3H2,(H,8,9)/t4-,5-/m1/s1
InChIKeyKACIOJPSSPRLQD-RFZPGFLSSA-N
XLogP-1.43
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one with MolForge

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Related Compounds

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1,1-dioxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,2-d][1,2]thiazol-3-one
CID 57289772
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CID 102319648
(5R)-5-[(2S)-pyrrolidin-2-yl]imidazolidine-2,4-dione
CID 66907470
2-cyclopropylpiperidin-3-one
CID 115011356
(1R)-2,6-diazabicyclo[3.2.0]heptan-7-one
CID 69327135
(3S)-3-[(2R)-pyrrolidin-2-yl]pyrrolidin-2-one
CID 178194652
4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 45024460
1,2,3,4,4a,8a-hexahydropyrano[3,4-b]pyridin-8-one
CID 72746062
(1R,2S,6R,7S)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
CID 22837250
2-phenylpiperidine-3-carbaldehyde
CID 174613861

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one?
The IUPAC name of (3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one (CID 131122587) is (3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one.
What is the SMILES notation for (3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one?
The canonical SMILES for (3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one is O=C1NS(=O)(=O)[C@@H]2CCCN[C@@H]12.
What is the InChIKey of (3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one?
The InChIKey is KACIOJPSSPRLQD-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H10N2O3S/c9-6-5-4(2-1-3-7-5)12(10,11)8-6/h4-5,7H,1-3H2,(H,8,9)/t4-,5-/m1/s1.
What are the key properties of (3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one?
(3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one has a molecular weight of 190.22 g/mol, XLogP of -1.43, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one is sourced from PubChem (CID 131122587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).