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

C21H12BrFN2O3S — CID 2020811

IUPAC(1R)-7-bromo-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C21H12BrFN2O3S/c1-10-9-29-21(24-10)25-17(11-2-5-13(23)6-3-11)16-18(26)14-8-12(22)4-7-15(14)28-19(16)20(25)27/h2-9,17H,1H3/t17-/m1/s1
InChIKeyJRRRXEGWNMPAEX-QGZVFWFLSA-N
MW471.31 g/mol
LogP5.21
Rot. Bonds2

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

(1R)-7-bromo-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2020811) has the molecular formula C21H12BrFN2O3S and a molecular weight of 471.31 g/mol. Its IUPAC name is (1R)-7-bromo-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-7-bromo-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2020811
Molecular FormulaC21H12BrFN2O3S
Molecular Weight471.31 g/mol
Exact Mass469.97
IUPAC Name(1R)-7-bromo-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C21H12BrFN2O3S/c1-10-9-29-21(24-10)25-17(11-2-5-13(23)6-3-11)16-18(26)14-8-12(22)4-7-15(14)28-19(16)20(25)27/h2-9,17H,1H3/t17-/m1/s1
InChIKeyJRRRXEGWNMPAEX-QGZVFWFLSA-N
XLogP5.21
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(4-fluorophenyl)-7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2005363
(1R)-7-chloro-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40835669
(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
(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
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)-1-(3-fluorophenyl)-7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7574471
(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
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
7-bromo-1-(4-bromophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704936
7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819606
(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
7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3814948

Frequently Asked Questions

What is the IUPAC name of (1R)-7-bromo-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (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) is (1R)-7-bromo-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-7-bromo-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-7-bromo-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1csc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(F)cc2)n1.
What is the InChIKey of (1R)-7-bromo-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is JRRRXEGWNMPAEX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H12BrFN2O3S/c1-10-9-29-21(24-10)25-17(11-2-5-13(23)6-3-11)16-18(26)14-8-12(22)4-7-15(14)28-19(16)20(25)27/h2-9,17H,1H3/t17-/m1/s1.
What are the key properties of (1R)-7-bromo-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-7-bromo-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 471.31 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-bromo-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2020811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).