7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C19H10BrN3O4S — CID 4706965

IUPAC7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccc(O)c2)N1c1nncs1
InChIInChI=1S/C19H10BrN3O4S/c20-10-4-5-13-12(7-10)16(25)14-15(9-2-1-3-11(24)6-9)23(18(26)17(14)27-13)19-22-21-8-28-19/h1-8,15,24H
InChIKeyPFWCJTFDKJFKPZ-UHFFFAOYSA-N
MW456.28 g/mol
LogP3.86
Rot. Bonds2

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

7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4706965) has the molecular formula C19H10BrN3O4S and a molecular weight of 456.28 g/mol. Its IUPAC name is 7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4706965
Molecular FormulaC19H10BrN3O4S
Molecular Weight456.28 g/mol
Exact Mass454.96
IUPAC Name7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccc(O)c2)N1c1nncs1
InChIInChI=1S/C19H10BrN3O4S/c20-10-4-5-13-12(7-10)16(25)14-15(9-2-1-3-11(24)6-9)23(18(26)17(14)27-13)19-22-21-8-28-19/h1-8,15,24H
InChIKeyPFWCJTFDKJFKPZ-UHFFFAOYSA-N
XLogP3.86
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-bromo-1-phenyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706931
7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706934
7-bromo-1-(3-phenoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706946
(1R)-1-(3-bromophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2029999
7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706972
7-bromo-1-(3-bromophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704932
7-bromo-2-(4-ethylphenyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854922
(1R)-1-(3-fluorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2015216
1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3807454
1-(3-hydroxyphenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704912
2-(4-bromophenyl)-7-chloro-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2967503
7-bromo-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707214

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4706965) is 7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccc(O)c2)N1c1nncs1.
What is the InChIKey of 7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PFWCJTFDKJFKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrN3O4S/c20-10-4-5-13-12(7-10)16(25)14-15(9-2-1-3-11(24)6-9)23(18(26)17(14)27-13)19-22-21-8-28-19/h1-8,15,24H.
What are the key properties of 7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 456.28 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(3-hydroxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4706965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).