7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C20H16BrFN2O3S — CID 78255055

IUPAC7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1C2=C(OC3CCC(Br)CC13)C(=O)N(c1nccs1)C2c1ccccc1F
InChIInChI=1S/C20H16BrFN2O3S/c21-10-5-6-14-12(9-10)17(25)15-16(11-3-1-2-4-13(11)22)24(19(26)18(15)27-14)20-23-7-8-28-20/h1-4,7-8,10,12,14,16H,5-6,9H2
InChIKeyQYRCZGPFQNVBBJ-UHFFFAOYSA-N
MW463.33 g/mol
LogP4.16
Rot. Bonds2

About 7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78255055) has the molecular formula C20H16BrFN2O3S and a molecular weight of 463.33 g/mol. Its IUPAC name is 7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78255055
Molecular FormulaC20H16BrFN2O3S
Molecular Weight463.33 g/mol
Exact Mass462.00
IUPAC Name7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1C2=C(OC3CCC(Br)CC13)C(=O)N(c1nccs1)C2c1ccccc1F
InChIInChI=1S/C20H16BrFN2O3S/c21-10-5-6-14-12(9-10)17(25)15-16(11-3-1-2-4-13(11)22)24(19(26)18(15)27-14)20-23-7-8-28-20/h1-4,7-8,10,12,14,16H,5-6,9H2
InChIKeyQYRCZGPFQNVBBJ-UHFFFAOYSA-N
XLogP4.16
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78255055) is 7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1C2=C(OC3CCC(Br)CC13)C(=O)N(c1nccs1)C2c1ccccc1F.
What is the InChIKey of 7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is QYRCZGPFQNVBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O3S/c21-10-5-6-14-12(9-10)17(25)15-16(11-3-1-2-4-13(11)22)24(19(26)18(15)27-14)20-23-7-8-28-20/h1-4,7-8,10,12,14,16H,5-6,9H2.
What are the key properties of 7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 463.33 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78255055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).