(3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one

C12H17N3O4S2 — CID 166267031

IUPAC(3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one
SMILESCOC(C)c1nc(CN2C(=O)[C@H]3CCCN3S2(=O)=O)cs1
InChIInChI=1S/C12H17N3O4S2/c1-8(19-2)11-13-9(7-20-11)6-15-12(16)10-4-3-5-14(10)21(15,17)18/h7-8,10H,3-6H2,1-2H3/t8?,10-/m1/s1
InChIKeyJVGIFTHXAZTUIE-LHIURRSHSA-N
MW331.42 g/mol
LogP0.90
Rot. Bonds4

About (3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one

(3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one (PubChem CID 166267031) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one.

Molecular Properties

Compound Name(3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one
PubChem CID166267031
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name(3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one
SMILESCOC(C)c1nc(CN2C(=O)[C@H]3CCCN3S2(=O)=O)cs1
InChIInChI=1S/C12H17N3O4S2/c1-8(19-2)11-13-9(7-20-11)6-15-12(16)10-4-3-5-14(10)21(15,17)18/h7-8,10H,3-6H2,1-2H3/t8?,10-/m1/s1
InChIKeyJVGIFTHXAZTUIE-LHIURRSHSA-N
XLogP0.90
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one?
The IUPAC name of (3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one (CID 166267031) is (3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one.
What is the SMILES notation for (3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one?
The canonical SMILES for (3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one is COC(C)c1nc(CN2C(=O)[C@H]3CCCN3S2(=O)=O)cs1.
What is the InChIKey of (3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one?
The InChIKey is JVGIFTHXAZTUIE-LHIURRSHSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-8(19-2)11-13-9(7-20-11)6-15-12(16)10-4-3-5-14(10)21(15,17)18/h7-8,10H,3-6H2,1-2H3/t8?,10-/m1/s1.
What are the key properties of (3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one?
(3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one has a molecular weight of 331.42 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one is sourced from PubChem (CID 166267031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).