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

C21H13BrN2O3S — CID 2013917

IUPAC(1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(c1nccs1)C3=O
InChIInChI=1S/C21H13BrN2O3S/c1-11-2-7-15-14(10-11)18(25)16-17(12-3-5-13(22)6-4-12)24(20(26)19(16)27-15)21-23-8-9-28-21/h2-10,17H,1H3/t17-/m1/s1
InChIKeyBZPLSSDBDHRLKG-QGZVFWFLSA-N
MW453.32 g/mol
LogP5.07
Rot. Bonds2

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

(1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2013917) has the molecular formula C21H13BrN2O3S and a molecular weight of 453.32 g/mol. Its IUPAC name is (1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2013917
Molecular FormulaC21H13BrN2O3S
Molecular Weight453.32 g/mol
Exact Mass451.98
IUPAC Name(1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(c1nccs1)C3=O
InChIInChI=1S/C21H13BrN2O3S/c1-11-2-7-15-14(10-11)18(25)16-17(12-3-5-13(22)6-4-12)24(20(26)19(16)27-15)21-23-8-9-28-21/h2-10,17H,1H3/t17-/m1/s1
InChIKeyBZPLSSDBDHRLKG-QGZVFWFLSA-N
XLogP5.07
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.32
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(4-hydroxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40638095
(1S)-1-(4-chlorophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2004024
(1R)-1-(3,4-dichlorophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2002212
7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3814948
methyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2012142
(1R)-7-methyl-2-(1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40971285
(1S)-1-(3-chlorophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2028635
(1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40835653
1-(3-ethoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5192895
(1S)-7-methyl-1-(3-phenoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2209478
7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707854
1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707407

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2013917) is (1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(c1nccs1)C3=O.
What is the InChIKey of (1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is BZPLSSDBDHRLKG-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H13BrN2O3S/c1-11-2-7-15-14(10-11)18(25)16-17(12-3-5-13(22)6-4-12)24(20(26)19(16)27-15)21-23-8-9-28-21/h2-10,17H,1H3/t17-/m1/s1.
What are the key properties of (1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 453.32 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2013917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).