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

C29H30N2O5S — CID 78249151

IUPAC2-(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
SMILESCOc1ccc2nc(N3C(=O)C4=C(C(=O)C5CC(C)CCC5O4)C3c3ccc(OC(C)C)cc3)sc2c1
InChIInChI=1S/C29H30N2O5S/c1-15(2)35-18-8-6-17(7-9-18)25-24-26(32)20-13-16(3)5-12-22(20)36-27(24)28(33)31(25)29-30-21-11-10-19(34-4)14-23(21)37-29/h6-11,14-16,20,22,25H,5,12-13H2,1-4H3
InChIKeyLQWDDDZECSDKAO-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.84
Rot. Bonds5

About 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

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 (PubChem CID 78249151) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID78249151
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Name2-(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
SMILESCOc1ccc2nc(N3C(=O)C4=C(C(=O)C5CC(C)CCC5O4)C3c3ccc(OC(C)C)cc3)sc2c1
InChIInChI=1S/C29H30N2O5S/c1-15(2)35-18-8-6-17(7-9-18)25-24-26(32)20-13-16(3)5-12-22(20)36-27(24)28(33)31(25)29-30-21-11-10-19(34-4)14-23(21)37-29/h6-11,14-16,20,22,25H,5,12-13H2,1-4H3
InChIKeyLQWDDDZECSDKAO-UHFFFAOYSA-N
XLogP5.84
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256556
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
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
methyl 2-[1-(4-ethoxyphenyl)-7-methyl-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 73260450
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
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-(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-methyl-1-(4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74482403
1-(4-hydroxy-3-methoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78228115
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-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74720933

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2nc(N3C(=O)C4=C(C(=O)C5CC(C)CCC5O4)C3c3ccc(OC(C)C)cc3)sc2c1.
What is the InChIKey of 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?
The InChIKey is LQWDDDZECSDKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-15(2)35-18-8-6-17(7-9-18)25-24-26(32)20-13-16(3)5-12-22(20)36-27(24)28(33)31(25)29-30-21-11-10-19(34-4)14-23(21)37-29/h6-11,14-16,20,22,25H,5,12-13H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 518.64 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78249151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).