1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H17BrFN3O5S — CID 18820734

IUPAC1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2cc(Br)c(O)c(OC)c2)s1
InChIInChI=1S/C23H17BrFN3O5S/c1-3-4-16-26-27-23(34-16)28-18(10-7-13(24)20(30)15(8-10)32-2)17-19(29)12-9-11(25)5-6-14(12)33-21(17)22(28)31/h5-9,18,30H,3-4H2,1-2H3
InChIKeySSSJTEDIAFLRCH-UHFFFAOYSA-N
MW546.37 g/mol
LogP4.96
Rot. Bonds5

About 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820734) has the molecular formula C23H17BrFN3O5S and a molecular weight of 546.37 g/mol. Its IUPAC name is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18820734
Molecular FormulaC23H17BrFN3O5S
Molecular Weight546.37 g/mol
Exact Mass545.01
IUPAC Name1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2cc(Br)c(O)c(OC)c2)s1
InChIInChI=1S/C23H17BrFN3O5S/c1-3-4-16-26-27-23(34-16)28-18(10-7-13(24)20(30)15(8-10)32-2)17-19(29)12-9-11(25)5-6-14(12)33-21(17)22(28)31/h5-9,18,30H,3-4H2,1-2H3
InChIKeySSSJTEDIAFLRCH-UHFFFAOYSA-N
XLogP4.96
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.37
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819219
(1R)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27308568
7-fluoro-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820728
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704911
7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820720
1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820764
1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707345
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706865
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707378
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810343
1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819396
1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707056

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820734) is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2cc(Br)c(O)c(OC)c2)s1.
What is the InChIKey of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is SSSJTEDIAFLRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN3O5S/c1-3-4-16-26-27-23(34-16)28-18(10-7-13(24)20(30)15(8-10)32-2)17-19(29)12-9-11(25)5-6-14(12)33-21(17)22(28)31/h5-9,18,30H,3-4H2,1-2H3.
What are the key properties of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 546.37 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).