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

C26H23FN2O3S — CID 78252534

IUPAC2-(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
SMILESCc1cc(C)c2nc(N3C(=O)C4=C(C(=O)C5CCCCC5O4)C3c3ccc(F)cc3)sc2c1
InChIInChI=1S/C26H23FN2O3S/c1-13-11-14(2)21-19(12-13)33-26(28-21)29-22(15-7-9-16(27)10-8-15)20-23(30)17-5-3-4-6-18(17)32-24(20)25(29)31/h7-12,17-18,22H,3-6H2,1-2H3
InChIKeyQYXUZXWTGHNGHO-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.55
Rot. Bonds2

About 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

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 (PubChem CID 78252534) has the molecular formula C26H23FN2O3S and a molecular weight of 462.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID78252534
Molecular FormulaC26H23FN2O3S
Molecular Weight462.55 g/mol
Exact Mass462.14
IUPAC Name2-(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
SMILESCc1cc(C)c2nc(N3C(=O)C4=C(C(=O)C5CCCCC5O4)C3c3ccc(F)cc3)sc2c1
InChIInChI=1S/C26H23FN2O3S/c1-13-11-14(2)21-19(12-13)33-26(28-21)29-22(15-7-9-16(27)10-8-15)20-23(30)17-5-3-4-6-18(17)32-24(20)25(29)31/h7-12,17-18,22H,3-6H2,1-2H3
InChIKeyQYXUZXWTGHNGHO-UHFFFAOYSA-N
XLogP5.55
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98387157
methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 74685120
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
methyl 2-[1-(4-ethylphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 74748063
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-(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
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 4540974
1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248988

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2nc(N3C(=O)C4=C(C(=O)C5CCCCC5O4)C3c3ccc(F)cc3)sc2c1.
What is the InChIKey of 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?
The InChIKey is QYXUZXWTGHNGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3S/c1-13-11-14(2)21-19(12-13)33-26(28-21)29-22(15-7-9-16(27)10-8-15)20-23(30)17-5-3-4-6-18(17)32-24(20)25(29)31/h7-12,17-18,22H,3-6H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 462.55 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78252534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).