2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H21FN2O3S — CID 78252192

IUPAC2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C25H21FN2O3S/c1-13-6-8-14(9-7-13)21-20-22(29)16-4-2-3-5-18(16)31-23(20)24(30)28(21)25-27-17-11-10-15(26)12-19(17)32-25/h6-12,16,18,21H,2-5H2,1H3
InChIKeyBBHJGRFJOUWQRO-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.24
Rot. Bonds2

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

2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78252192) has the molecular formula C25H21FN2O3S and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78252192
Molecular FormulaC25H21FN2O3S
Molecular Weight448.52 g/mol
Exact Mass448.13
IUPAC Name2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C25H21FN2O3S/c1-13-6-8-14(9-7-13)21-20-22(29)16-4-2-3-5-18(16)31-23(20)24(30)28(21)25-27-17-11-10-15(26)12-19(17)32-25/h6-12,16,18,21H,2-5H2,1H3
InChIKeyBBHJGRFJOUWQRO-UHFFFAOYSA-N
XLogP5.24
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74744620
2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78252534
2-(6-chloro-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74742781
1-(4-hydroxy-3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248918
methyl 4-[2-(6-ethyl-1,3-benzothiazol-2-yl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 78247367
2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78251876
2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-ethoxy-4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78249392
7-chloro-2-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78252488
2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254217
2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74773892
2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78249151
2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-methyl-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74744719

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78252192) is 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is BBHJGRFJOUWQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3S/c1-13-6-8-14(9-7-13)21-20-22(29)16-4-2-3-5-18(16)31-23(20)24(30)28(21)25-27-17-11-10-15(26)12-19(17)32-25/h6-12,16,18,21H,2-5H2,1H3.
What are the key properties of 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 448.52 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78252192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).