5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one

C27H19BrN4O3S — CID 135941184

IUPAC5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2c2nc(O)c(C3=c4cc(Br)ccc4=NC3=O)s2)cc1
InChIInChI=1S/C27H19BrN4O3S/c1-35-18-10-7-16(8-11-18)22-14-21(15-5-3-2-4-6-15)31-32(22)27-30-26(34)24(36-27)23-19-13-17(28)9-12-20(19)29-25(23)33/h2-13,22,34H,14H2,1H3
InChIKeyOYWCCMKDRWRZEQ-UHFFFAOYSA-N
MW559.45 g/mol
LogP4.33
Rot. Bonds5

About 5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one

5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one (PubChem CID 135941184) has the molecular formula C27H19BrN4O3S and a molecular weight of 559.45 g/mol. Its IUPAC name is 5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one
PubChem CID135941184
Molecular FormulaC27H19BrN4O3S
Molecular Weight559.45 g/mol
Exact Mass558.04
IUPAC Name5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2c2nc(O)c(C3=c4cc(Br)ccc4=NC3=O)s2)cc1
InChIInChI=1S/C27H19BrN4O3S/c1-35-18-10-7-16(8-11-18)22-14-21(15-5-3-2-4-6-15)31-32(22)27-30-26(34)24(36-27)23-19-13-17(28)9-12-20(19)29-25(23)33/h2-13,22,34H,14H2,1H3
InChIKeyOYWCCMKDRWRZEQ-UHFFFAOYSA-N
XLogP4.33
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one (CID 135941184) is 5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one is COc1ccc(C2CC(c3ccccc3)=NN2c2nc(O)c(C3=c4cc(Br)ccc4=NC3=O)s2)cc1.
What is the InChIKey of 5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is OYWCCMKDRWRZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN4O3S/c1-35-18-10-7-16(8-11-18)22-14-21(15-5-3-2-4-6-15)31-32(22)27-30-26(34)24(36-27)23-19-13-17(28)9-12-20(19)29-25(23)33/h2-13,22,34H,14H2,1H3.
What are the key properties of 5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one?
5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 559.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 135941184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).