2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde

C18H14F3N3O2S — CID 88891991

IUPAC2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(N2CC3=C(CN(C(=O)c4ccccc4C(F)(F)F)C3)C2)s1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)15-4-2-1-3-14(15)16(26)23-6-11-8-24(9-12(11)7-23)17-22-5-13(10-25)27-17/h1-5,10H,6-9H2
InChIKeyKZYXTOHMSSSCPS-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.25
Rot. Bonds3

About 2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde

2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 88891991) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is 2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID88891991
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC Name2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(N2CC3=C(CN(C(=O)c4ccccc4C(F)(F)F)C3)C2)s1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)15-4-2-1-3-14(15)16(26)23-6-11-8-24(9-12(11)7-23)17-22-5-13(10-25)27-17/h1-5,10H,6-9H2
InChIKeyKZYXTOHMSSSCPS-UHFFFAOYSA-N
XLogP3.25
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde (CID 88891991) is 2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(N2CC3=C(CN(C(=O)c4ccccc4C(F)(F)F)C3)C2)s1.
What is the InChIKey of 2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is KZYXTOHMSSSCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c19-18(20,21)15-4-2-1-3-14(15)16(26)23-6-11-8-24(9-12(11)7-23)17-22-5-13(10-25)27-17/h1-5,10H,6-9H2.
What are the key properties of 2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde?
2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 393.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(trifluoromethyl)benzoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 88891991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).