7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H17BrN2O5S — CID 3681238

IUPAC7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(OC)c(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)cs2)c1
InChIInChI=1S/C23H17BrN2O5S/c1-11-10-32-23(25-11)26-19(14-9-13(29-2)5-7-16(14)30-3)18-20(27)15-8-12(24)4-6-17(15)31-21(18)22(26)28/h4-10,19H,1-3H3
InChIKeyLTANLKMZJBJCLF-UHFFFAOYSA-N
MW513.37 g/mol
LogP5.09
Rot. Bonds4

About 7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3681238) has the molecular formula C23H17BrN2O5S and a molecular weight of 513.37 g/mol. Its IUPAC name is 7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID3681238
Molecular FormulaC23H17BrN2O5S
Molecular Weight513.37 g/mol
Exact Mass512.00
IUPAC Name7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(OC)c(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)cs2)c1
InChIInChI=1S/C23H17BrN2O5S/c1-11-10-32-23(25-11)26-19(14-9-13(29-2)5-7-16(14)30-3)18-20(27)15-8-12(24)4-6-17(15)31-21(18)22(26)28/h4-10,19H,1-3H3
InChIKeyLTANLKMZJBJCLF-UHFFFAOYSA-N
XLogP5.09
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.37
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
(1S)-7-bromo-2-(4-methyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2001083
(1R)-7-bromo-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2020811
(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
(1S)-1-(3,4-dimethoxyphenyl)-7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2010092
(1S)-7-bromo-2-(4-methyl-1,3-thiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2014190
(1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2008516
(1R)-1-(2,5-dimethoxyphenyl)-6-methoxy-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41067586
(1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40835653
(1R)-7-bromo-1-(4-methoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2023388
7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707698
(1S)-1-(2,5-dimethoxyphenyl)-7-fluoro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41074042

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3681238) is 7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(OC)c(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)cs2)c1.
What is the InChIKey of 7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is LTANLKMZJBJCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O5S/c1-11-10-32-23(25-11)26-19(14-9-13(29-2)5-7-16(14)30-3)18-20(27)15-8-12(24)4-6-17(15)31-21(18)22(26)28/h4-10,19H,1-3H3.
What are the key properties of 7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 513.37 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(2,5-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3681238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).