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

C28H26N2O5S — CID 78247367

IUPACmethyl 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
SMILESCCc1ccc2nc(N3C(=O)C4=C(C(=O)C5CCCCC5O4)C3c3ccc(C(=O)OC)cc3)sc2c1
InChIInChI=1S/C28H26N2O5S/c1-3-15-8-13-19-21(14-15)36-28(29-19)30-23(16-9-11-17(12-10-16)27(33)34-2)22-24(31)18-6-4-5-7-20(18)35-25(22)26(30)32/h8-14,18,20,23H,3-7H2,1-2H3
InChIKeyCRVLVPABDPMFTE-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.15
Rot. Bonds4

About 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

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 (PubChem CID 78247367) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID78247367
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Namemethyl 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
SMILESCCc1ccc2nc(N3C(=O)C4=C(C(=O)C5CCCCC5O4)C3c3ccc(C(=O)OC)cc3)sc2c1
InChIInChI=1S/C28H26N2O5S/c1-3-15-8-13-19-21(14-15)36-28(29-19)30-23(16-9-11-17(12-10-16)27(33)34-2)22-24(31)18-6-4-5-7-20(18)35-25(22)26(30)32/h8-14,18,20,23H,3-7H2,1-2H3
InChIKeyCRVLVPABDPMFTE-UHFFFAOYSA-N
XLogP5.15
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-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-(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
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-(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-(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
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
methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3337168
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
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
methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 78256669

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc2nc(N3C(=O)C4=C(C(=O)C5CCCCC5O4)C3c3ccc(C(=O)OC)cc3)sc2c1.
What is the InChIKey of 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?
The InChIKey is CRVLVPABDPMFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-3-15-8-13-19-21(14-15)36-28(29-19)30-23(16-9-11-17(12-10-16)27(33)34-2)22-24(31)18-6-4-5-7-20(18)35-25(22)26(30)32/h8-14,18,20,23H,3-7H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 502.59 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78247367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).