1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C14H16N4OS2 — CID 131697509

IUPAC1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1cscn1)N1CC2CN(Cc3nccs3)CC2C1
InChIInChI=1S/C14H16N4OS2/c19-14(12-8-20-9-16-12)18-5-10-3-17(4-11(10)6-18)7-13-15-1-2-21-13/h1-2,8-11H,3-7H2
InChIKeyLZRLBDBADWQVFN-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.80
Rot. Bonds3

About 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 131697509) has the molecular formula C14H16N4OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID131697509
Molecular FormulaC14H16N4OS2
Molecular Weight320.44 g/mol
Exact Mass320.08
IUPAC Name1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1cscn1)N1CC2CN(Cc3nccs3)CC2C1
InChIInChI=1S/C14H16N4OS2/c19-14(12-8-20-9-16-12)18-5-10-3-17(4-11(10)6-18)7-13-15-1-2-21-13/h1-2,8-11H,3-7H2
InChIKeyLZRLBDBADWQVFN-UHFFFAOYSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 131697509) is 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is O=C(c1cscn1)N1CC2CN(Cc3nccs3)CC2C1.
What is the InChIKey of 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is LZRLBDBADWQVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2/c19-14(12-8-20-9-16-12)18-5-10-3-17(4-11(10)6-18)7-13-15-1-2-21-13/h1-2,8-11H,3-7H2.
What are the key properties of 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 320.44 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 131697509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).