(1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H22N2O5S — CID 41074707

IUPAC(1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3ccc(OC)cc3)sc2c1
InChIInChI=1S/C28H22N2O5S/c1-4-34-18-10-11-20-22(14-18)36-28(29-20)30-24(16-6-8-17(33-3)9-7-16)23-25(31)19-13-15(2)5-12-21(19)35-26(23)27(30)32/h5-14,24H,4H2,1-3H3/t24-/m0/s1
InChIKeyTWTWJJBZWYTXBQ-DEOSSOPVSA-N
MW498.56 g/mol
LogP5.87
Rot. Bonds5

About (1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 41074707) has the molecular formula C28H22N2O5S and a molecular weight of 498.56 g/mol. Its IUPAC name is (1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID41074707
Molecular FormulaC28H22N2O5S
Molecular Weight498.56 g/mol
Exact Mass498.12
IUPAC Name(1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3ccc(OC)cc3)sc2c1
InChIInChI=1S/C28H22N2O5S/c1-4-34-18-10-11-20-22(14-18)36-28(29-20)30-24(16-6-8-17(33-3)9-7-16)23-25(31)19-13-15(2)5-12-21(19)35-26(23)27(30)32/h5-14,24H,4H2,1-3H3/t24-/m0/s1
InChIKeyTWTWJJBZWYTXBQ-DEOSSOPVSA-N
XLogP5.87
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4888521
2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4911457
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4535361
2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4892207
1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857521
(1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2041173
(1S)-1-(2,3-dimethoxyphenyl)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41075134
1-(4-ethoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819278
(1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2040182
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707450
7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5112330
2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-ethyl-1-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23473134

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 41074707) is (1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3ccc(OC)cc3)sc2c1.
What is the InChIKey of (1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is TWTWJJBZWYTXBQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H22N2O5S/c1-4-34-18-10-11-20-22(14-18)36-28(29-20)30-24(16-6-8-17(33-3)9-7-16)23-25(31)19-13-15(2)5-12-21(19)35-26(23)27(30)32/h5-14,24H,4H2,1-3H3/t24-/m0/s1.
What are the key properties of (1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 498.56 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 41074707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).