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

C26H24N2O5S — CID 74773892

IUPAC2-(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
SMILESCOc1cccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nc3ccccc3s2)c1OC
InChIInChI=1S/C26H24N2O5S/c1-31-18-12-7-9-15(23(18)32-2)21-20-22(29)14-8-3-5-11-17(14)33-24(20)25(30)28(21)26-27-16-10-4-6-13-19(16)34-26/h4,6-7,9-10,12-14,17,21H,3,5,8,11H2,1-2H3
InChIKeyPYUVDGSHIICLTH-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.81
Rot. Bonds4

About 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

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 (PubChem CID 74773892) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID74773892
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name2-(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
SMILESCOc1cccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nc3ccccc3s2)c1OC
InChIInChI=1S/C26H24N2O5S/c1-31-18-12-7-9-15(23(18)32-2)21-20-22(29)14-8-3-5-11-17(14)33-24(20)25(30)28(21)26-27-16-10-4-6-13-19(16)34-26/h4,6-7,9-10,12-14,17,21H,3,5,8,11H2,1-2H3
InChIKeyPYUVDGSHIICLTH-UHFFFAOYSA-N
XLogP4.81
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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
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
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
7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254692
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-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4901707
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
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-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
1-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78354327
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nc3ccccc3s2)c1OC.
What is the InChIKey of 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?
The InChIKey is PYUVDGSHIICLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-31-18-12-7-9-15(23(18)32-2)21-20-22(29)14-8-3-5-11-17(14)33-24(20)25(30)28(21)26-27-16-10-4-6-13-19(16)34-26/h4,6-7,9-10,12-14,17,21H,3,5,8,11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 476.55 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74773892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).