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

C30H21BrN2O5S — CID 4707796

IUPAC2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(=O)c1sc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc(OCc3ccccc3)c2)nc1C
InChIInChI=1S/C30H21BrN2O5S/c1-16-28(17(2)34)39-30(32-16)33-25(19-9-6-10-21(13-19)37-15-18-7-4-3-5-8-18)24-26(35)22-14-20(31)11-12-23(22)38-27(24)29(33)36/h3-14,25H,15H2,1-2H3
InChIKeyXJDBXBHUJHZTPM-UHFFFAOYSA-N
MW601.48 g/mol
LogP6.85
Rot. Bonds6

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

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707796) has the molecular formula C30H21BrN2O5S and a molecular weight of 601.48 g/mol. Its IUPAC name is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-phenylmethoxyphenyl)-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-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4707796
Molecular FormulaC30H21BrN2O5S
Molecular Weight601.48 g/mol
Exact Mass600.04
IUPAC Name2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(=O)c1sc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc(OCc3ccccc3)c2)nc1C
InChIInChI=1S/C30H21BrN2O5S/c1-16-28(17(2)34)39-30(32-16)33-25(19-9-6-10-21(13-19)37-15-18-7-4-3-5-8-18)24-26(35)22-14-20(31)11-12-23(22)38-27(24)29(33)36/h3-14,25H,15H2,1-2H3
InChIKeyXJDBXBHUJHZTPM-UHFFFAOYSA-N
XLogP6.85
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.48
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-chloro-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708647
methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
CID 4707518
ethyl 2-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707792
(1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27308485
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
methyl 2-[7-bromo-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707833
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)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708398
7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-methyl-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19134287
7-bromo-2-(3-chlorophenyl)-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855006
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

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-phenylmethoxyphenyl)-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-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707796) is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-phenylmethoxyphenyl)-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-(3-phenylmethoxyphenyl)-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-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(=O)c1sc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc(OCc3ccccc3)c2)nc1C.
What is the InChIKey of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is XJDBXBHUJHZTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrN2O5S/c1-16-28(17(2)34)39-30(32-16)33-25(19-9-6-10-21(13-19)37-15-18-7-4-3-5-8-18)24-26(35)22-14-20(31)11-12-23(22)38-27(24)29(33)36/h3-14,25H,15H2,1-2H3.
What are the key properties of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 601.48 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).