3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one

C27H22N4O3S2 — CID 155522005

IUPAC3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one
SMILESCOc1ccc(C2CC(c3cccs3)=NN2c2nc(O)c(C3=c4cc(C)cc(C)c4=NC3=O)s2)cc1
InChIInChI=1S/C27H22N4O3S2/c1-14-11-15(2)23-18(12-14)22(25(32)28-23)24-26(33)29-27(36-24)31-20(16-6-8-17(34-3)9-7-16)13-19(30-31)21-5-4-10-35-21/h4-12,20,33H,13H2,1-3H3
InChIKeyGSFBWSPWNCDVCA-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.25
Rot. Bonds5

About 3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one

3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one (PubChem CID 155522005) has the molecular formula C27H22N4O3S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one.

Molecular Properties

Compound Name3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one
PubChem CID155522005
Molecular FormulaC27H22N4O3S2
Molecular Weight514.63 g/mol
Exact Mass514.11
IUPAC Name3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one
SMILESCOc1ccc(C2CC(c3cccs3)=NN2c2nc(O)c(C3=c4cc(C)cc(C)c4=NC3=O)s2)cc1
InChIInChI=1S/C27H22N4O3S2/c1-14-11-15(2)23-18(12-14)22(25(32)28-23)24-26(33)29-27(36-24)31-20(16-6-8-17(34-3)9-7-16)13-19(30-31)21-5-4-10-35-21/h4-12,20,33H,13H2,1-3H3
InChIKeyGSFBWSPWNCDVCA-UHFFFAOYSA-N
XLogP4.25
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-{2-[5-(3,4-dimethoxyphenyl)-3-thien-2-yl-4,5-dihydro-1H-pyrazol-1-yl]-4-methyl-1,3-thiazol-5-yl}ethanone
CID 16193282
5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-2-[5-(4-methoxyphenyl)-3-phenyl (2-pyrazolinyl)]-1,3-thiazolin-4-one
CID 135941184
3-[2-[3,5-Bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-hydroxy-1,3-thiazol-5-yl]-5-bromoindol-2-one
CID 136237365
3-[2-[3,5-Bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-hydroxy-1,3-thiazol-5-yl]-5-chloroindol-2-one
CID 136237376
3-[4-Hydroxy-2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one
CID 136237377
5-Bromo-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one
CID 136237378
5-Bromo-3-[2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-hydroxy-1,3-thiazol-5-yl]indol-2-one
CID 136237388
5-Chloro-3-[2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-hydroxy-1,3-thiazol-5-yl]indol-2-one
CID 136237389
3-[4-Hydroxy-2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5-methylindol-2-one
CID 155512764
3-[4-Hydroxy-2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5-methoxyindol-2-one
CID 155545598
(Z)-5-(5-Chloro-2-oxoindolin-3-ylidene)-2-(5-(4-methoxyphenyl)-3-(naphthalen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)thiazol-4(5H)-one
CID 155556421
2-[5-(4-methoxyphenyl)-3-phenyl(2-pyrazolinyl)]-5-(2-oxo(1H-benzo[d]azolin-3-y lidene))-1,3-thiazolin-4-one
CID 135941182

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one?
The IUPAC name of 3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one (CID 155522005) is 3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one.
What is the SMILES notation for 3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one?
The canonical SMILES for 3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one is COc1ccc(C2CC(c3cccs3)=NN2c2nc(O)c(C3=c4cc(C)cc(C)c4=NC3=O)s2)cc1.
What is the InChIKey of 3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one?
The InChIKey is GSFBWSPWNCDVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S2/c1-14-11-15(2)23-18(12-14)22(25(32)28-23)24-26(33)29-27(36-24)31-20(16-6-8-17(34-3)9-7-16)13-19(30-31)21-5-4-10-35-21/h4-12,20,33H,13H2,1-3H3.
What are the key properties of 3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one?
3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one has a molecular weight of 514.63 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-5,7-dimethylindol-2-one is sourced from PubChem (CID 155522005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).