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

C24H19BrN2O3S — CID 3814948

IUPAC7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)(C)c1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1
InChIInChI=1S/C24H19BrN2O3S/c1-24(2,3)14-6-4-13(5-7-14)19-18-20(28)16-12-15(25)8-9-17(16)30-21(18)22(29)27(19)23-26-10-11-31-23/h4-12,19H,1-3H3
InChIKeyAIRSJGGMEKZHPZ-UHFFFAOYSA-N
MW495.40 g/mol
LogP6.06
Rot. Bonds2

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

7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3814948) has the molecular formula C24H19BrN2O3S and a molecular weight of 495.40 g/mol. Its IUPAC name is 7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID3814948
Molecular FormulaC24H19BrN2O3S
Molecular Weight495.40 g/mol
Exact Mass494.03
IUPAC Name7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)(C)c1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1
InChIInChI=1S/C24H19BrN2O3S/c1-24(2,3)14-6-4-13(5-7-14)19-18-20(28)16-12-15(25)8-9-17(16)30-21(18)22(29)27(19)23-26-10-11-31-23/h4-12,19H,1-3H3
InChIKeyAIRSJGGMEKZHPZ-UHFFFAOYSA-N
XLogP6.06
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-tert-butylphenyl)-7-fluoro-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708241
1-(4-tert-butylphenyl)-7-chloro-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5014741
1-(4-tert-butylphenyl)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707955
(1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2013917
(1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40835653
7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707854
7-bromo-2-(4-bromophenyl)-1-(4-tert-butylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854536
7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707733
7-bromo-1-(3-phenoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707674
(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
1-(3-bromophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3548241

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3814948) is 7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)(C)c1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1.
What is the InChIKey of 7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is AIRSJGGMEKZHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O3S/c1-24(2,3)14-6-4-13(5-7-14)19-18-20(28)16-12-15(25)8-9-17(16)30-21(18)22(29)27(19)23-26-10-11-31-23/h4-12,19H,1-3H3.
What are the key properties of 7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 495.40 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3814948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).