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

C26H24N2O5S — CID 78248918

IUPAC1-(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
SMILESCOc1cc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O
InChIInChI=1S/C26H24N2O5S/c1-13-7-9-16-20(11-13)34-26(27-16)28-22(14-8-10-17(29)19(12-14)32-2)21-23(30)15-5-3-4-6-18(15)33-24(21)25(28)31/h7-12,15,18,22,29H,3-6H2,1-2H3
InChIKeyRDGVMZUZSKSOQR-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.82
Rot. Bonds3

About 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

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 (PubChem CID 78248918) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID78248918
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name1-(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
SMILESCOc1cc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O
InChIInChI=1S/C26H24N2O5S/c1-13-7-9-16-20(11-13)34-26(27-16)28-22(14-8-10-17(29)19(12-14)32-2)21-23(30)15-5-3-4-6-18(15)33-24(21)25(28)31/h7-12,15,18,22,29H,3-6H2,1-2H3
InChIKeyRDGVMZUZSKSOQR-UHFFFAOYSA-N
XLogP4.82
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
1-(4-hydroxy-3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261453
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-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
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-(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-(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
1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248172
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3336613

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O.
What is the InChIKey of 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?
The InChIKey is RDGVMZUZSKSOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-13-7-9-16-20(11-13)34-26(27-16)28-22(14-8-10-17(29)19(12-14)32-2)21-23(30)15-5-3-4-6-18(15)33-24(21)25(28)31/h7-12,15,18,22,29H,3-6H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 476.55 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78248918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).