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

C21H19FN2O4S — CID 78370213

IUPAC1-(2-fluorophenyl)-6-methoxy-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOC1CCC2C(=O)C3=C(OC2C1)C(=O)N(c1nccs1)C3c1ccccc1F
InChIInChI=1S/C21H19FN2O4S/c1-27-11-6-7-13-15(10-11)28-19-16(18(13)25)17(12-4-2-3-5-14(12)22)24(20(19)26)21-23-8-9-29-21/h2-5,8-9,11,13,15,17H,6-7,10H2,1H3
InChIKeyOLLLIQHHSVLLJE-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.41
Rot. Bonds3

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

1-(2-fluorophenyl)-6-methoxy-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78370213) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-6-methoxy-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 Name1-(2-fluorophenyl)-6-methoxy-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78370213
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name1-(2-fluorophenyl)-6-methoxy-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOC1CCC2C(=O)C3=C(OC2C1)C(=O)N(c1nccs1)C3c1ccccc1F
InChIInChI=1S/C21H19FN2O4S/c1-27-11-6-7-13-15(10-11)28-19-16(18(13)25)17(12-4-2-3-5-14(12)22)24(20(19)26)21-23-8-9-29-21/h2-5,8-9,11,13,15,17H,6-7,10H2,1H3
InChIKeyOLLLIQHHSVLLJE-UHFFFAOYSA-N
XLogP3.41
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-fluorophenyl)-6-methoxy-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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Related Compounds

6-methoxy-1-pyridin-2-yl-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78372215
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
1-(2,3-dimethoxyphenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74725187
2-[2-(diethylamino)ethyl]-1-(2-fluorophenyl)-6-methoxy-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73263759
1-(2-fluorophenyl)-6-methoxy-2-(3-morpholin-4-ylpropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74570980
1-(4-ethoxyphenyl)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74759406
1-(3,4-dimethoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255569
7-chloro-1-pyridin-2-yl-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74724257
7-bromo-1-(2,5-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254613
1-(3-hydroxyphenyl)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261441
1-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261382
7-fluoro-1-(2-fluorophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73260508

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-6-methoxy-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 1-(2-fluorophenyl)-6-methoxy-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78370213) is 1-(2-fluorophenyl)-6-methoxy-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 1-(2-fluorophenyl)-6-methoxy-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 1-(2-fluorophenyl)-6-methoxy-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is COC1CCC2C(=O)C3=C(OC2C1)C(=O)N(c1nccs1)C3c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-6-methoxy-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 OLLLIQHHSVLLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-27-11-6-7-13-15(10-11)28-19-16(18(13)25)17(12-4-2-3-5-14(12)22)24(20(19)26)21-23-8-9-29-21/h2-5,8-9,11,13,15,17H,6-7,10H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-6-methoxy-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(2-fluorophenyl)-6-methoxy-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 414.46 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-6-methoxy-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 78370213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).