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

C25H19BrN2O4S — CID 4707694

IUPAC2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1
InChIInChI=1S/C25H19BrN2O4S/c1-4-14-5-7-15(8-6-14)20-19-21(30)17-11-16(26)9-10-18(17)32-22(19)24(31)28(20)25-27-12(2)23(33-25)13(3)29/h5-11,20H,4H2,1-3H3
InChIKeyANHKHPUVBBUNNT-UHFFFAOYSA-N
MW523.41 g/mol
LogP5.84
Rot. Bonds4

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

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707694) has the molecular formula C25H19BrN2O4S and a molecular weight of 523.41 g/mol. Its IUPAC name is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4707694
Molecular FormulaC25H19BrN2O4S
Molecular Weight523.41 g/mol
Exact Mass522.02
IUPAC Name2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1
InChIInChI=1S/C25H19BrN2O4S/c1-4-14-5-7-15(8-6-14)20-19-21(30)17-11-16(26)9-10-18(17)32-22(19)24(31)28(20)25-27-12(2)23(33-25)13(3)29/h5-11,20H,4H2,1-3H3
InChIKeyANHKHPUVBBUNNT-UHFFFAOYSA-N
XLogP5.84
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.41
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503542
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707662
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707790
methyl 2-[7-bromo-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707619
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707796
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707654
methyl 2-[(1S)-1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40774178
methyl 2-[1-[4-(2-amino-2-oxoethoxy)phenyl]-7-bromo-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707867
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
methyl 2-[7-bromo-1-(4-ethoxy-3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707663
(1R)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-ethylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41137767
prop-2-enyl 2-[7-chloro-1-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708546

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707694) is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1.
What is the InChIKey of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is ANHKHPUVBBUNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O4S/c1-4-14-5-7-15(8-6-14)20-19-21(30)17-11-16(26)9-10-18(17)32-22(19)24(31)28(20)25-27-12(2)23(33-25)13(3)29/h5-11,20H,4H2,1-3H3.
What are the key properties of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 523.41 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).