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

C25H21BrN2O6S — CID 4707698

IUPAC7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC
InChIInChI=1S/C25H21BrN2O6S/c1-11-12(2)35-25(27-11)28-20(13-8-17(31-3)22(33-5)18(9-13)32-4)19-21(29)15-10-14(26)6-7-16(15)34-23(19)24(28)30/h6-10,20H,1-5H3
InChIKeyWVQKDZWVKLBJIQ-UHFFFAOYSA-N
MW557.42 g/mol
LogP5.40
Rot. Bonds5

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

7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707698) has the molecular formula C25H21BrN2O6S and a molecular weight of 557.42 g/mol. Its IUPAC name is 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4707698
Molecular FormulaC25H21BrN2O6S
Molecular Weight557.42 g/mol
Exact Mass556.03
IUPAC Name7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC
InChIInChI=1S/C25H21BrN2O6S/c1-11-12(2)35-25(27-11)28-20(13-8-17(31-3)22(33-5)18(9-13)32-4)19-21(29)15-10-14(26)6-7-16(15)34-23(19)24(28)30/h6-10,20H,1-5H3
InChIKeyWVQKDZWVKLBJIQ-UHFFFAOYSA-N
XLogP5.40
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.42
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707877
(1R)-7-bromo-1-(3,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2019152
7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4555244
7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707843
1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707931
7-bromo-2-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854645
(1R)-1-(3,4-dimethoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1236620
1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707470
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
(1S)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42066114
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
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 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707698) is 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC.
What is the InChIKey of 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WVQKDZWVKLBJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O6S/c1-11-12(2)35-25(27-11)28-20(13-8-17(31-3)22(33-5)18(9-13)32-4)19-21(29)15-10-14(26)6-7-16(15)34-23(19)24(28)30/h6-10,20H,1-5H3.
What are the key properties of 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 557.42 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).