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

C25H17ClN4O3S2 — CID 155532378

IUPAC5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one
SMILESCOc1ccc(C2CC(c3cccs3)=NN2c2nc(O)c(C3=c4cc(Cl)ccc4=NC3=O)s2)cc1
InChIInChI=1S/C25H17ClN4O3S2/c1-33-15-7-4-13(5-8-15)19-12-18(20-3-2-10-34-20)29-30(19)25-28-24(32)22(35-25)21-16-11-14(26)6-9-17(16)27-23(21)31/h2-11,19,32H,12H2,1H3
InChIKeyGNDNSQYXVDCLEG-UHFFFAOYSA-N
MW521.02 g/mol
LogP4.29
Rot. Bonds5

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

5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one (PubChem CID 155532378) has the molecular formula C25H17ClN4O3S2 and a molecular weight of 521.02 g/mol. Its IUPAC name is 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one
PubChem CID155532378
Molecular FormulaC25H17ClN4O3S2
Molecular Weight521.02 g/mol
Exact Mass520.04
IUPAC Name5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one
SMILESCOc1ccc(C2CC(c3cccs3)=NN2c2nc(O)c(C3=c4cc(Cl)ccc4=NC3=O)s2)cc1
InChIInChI=1S/C25H17ClN4O3S2/c1-33-15-7-4-13(5-8-15)19-12-18(20-3-2-10-34-20)29-30(19)25-28-24(32)22(35-25)21-16-11-14(26)6-9-17(16)27-23(21)31/h2-11,19,32H,12H2,1H3
InChIKeyGNDNSQYXVDCLEG-UHFFFAOYSA-N
XLogP4.29
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one (CID 155532378) is 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one is COc1ccc(C2CC(c3cccs3)=NN2c2nc(O)c(C3=c4cc(Cl)ccc4=NC3=O)s2)cc1.
What is the InChIKey of 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is GNDNSQYXVDCLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O3S2/c1-33-15-7-4-13(5-8-15)19-12-18(20-3-2-10-34-20)29-30(19)25-28-24(32)22(35-25)21-16-11-14(26)6-9-17(16)27-23(21)31/h2-11,19,32H,12H2,1H3.
What are the key properties of 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one?
5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 521.02 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 155532378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).