2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H18N2O5S — CID 4901707

IUPAC2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)c1OC
InChIInChI=1S/C26H18N2O5S/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/h3-13,21H,1-2H3
InChIKeyXLBHUWCOBBBAPO-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.17
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4901707) has the molecular formula C26H18N2O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4901707
Molecular FormulaC26H18N2O5S
Molecular Weight470.51 g/mol
Exact Mass470.09
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)c1OC
InChIInChI=1S/C26H18N2O5S/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/h3-13,21H,1-2H3
InChIKeyXLBHUWCOBBBAPO-UHFFFAOYSA-N
XLogP5.17
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dimethoxyphenyl)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4893483
(1S)-1-(2,3-dimethoxyphenyl)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41075134
(1R)-2-(1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41102125
1-(2,3-dimethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23471772
(1R)-2-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42065977
1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4899428
(1R)-1-(2,3-dimethoxyphenyl)-7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2017028
7-bromo-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3844516
(1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2035954
(1S)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2035952
(1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2040182
(1R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1236922

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4901707) is 2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-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)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccccc3s2)c1OC.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is XLBHUWCOBBBAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O5S/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/h3-13,21H,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 470.51 g/mol, XLogP of 5.17, 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)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4901707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).