7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H17BrFN3O3S — CID 18819606

IUPAC7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)Cc1nnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(F)cc2)s1
InChIInChI=1S/C23H17BrFN3O3S/c1-11(2)9-17-26-27-23(32-17)28-19(12-3-6-14(25)7-4-12)18-20(29)15-10-13(24)5-8-16(15)31-21(18)22(28)30/h3-8,10-11,19H,9H2,1-2H3
InChIKeyVEXBFRDPGJYKID-UHFFFAOYSA-N
MW514.38 g/mol
LogP5.49
Rot. Bonds4

About 7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819606) has the molecular formula C23H17BrFN3O3S and a molecular weight of 514.38 g/mol. Its IUPAC name is 7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18819606
Molecular FormulaC23H17BrFN3O3S
Molecular Weight514.38 g/mol
Exact Mass513.02
IUPAC Name7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)Cc1nnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(F)cc2)s1
InChIInChI=1S/C23H17BrFN3O3S/c1-11(2)9-17-26-27-23(32-17)28-19(12-3-6-14(25)7-4-12)18-20(29)15-10-13(24)5-8-16(15)31-21(18)22(28)30/h3-8,10-11,19H,9H2,1-2H3
InChIKeyVEXBFRDPGJYKID-UHFFFAOYSA-N
XLogP5.49
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.38
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-bromo-1-(4-chlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819602
7-bromo-1-(4-ethylphenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819610
(1R)-1-(4-chlorophenyl)-7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2000962
7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3408737
(1R)-7-chloro-1-(4-chlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40971201
1-(3-bromophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819245
(1R)-1-(4-chlorophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40954826
7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4307095
7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3360999
7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2954139
7-bromo-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707214
(1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2001080

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819606) is 7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)Cc1nnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(F)cc2)s1.
What is the InChIKey of 7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is VEXBFRDPGJYKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN3O3S/c1-11(2)9-17-26-27-23(32-17)28-19(12-3-6-14(25)7-4-12)18-20(29)15-10-13(24)5-8-16(15)31-21(18)22(28)30/h3-8,10-11,19H,9H2,1-2H3.
What are the key properties of 7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 514.38 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).