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

C31H21ClN4O3S — CID 155556421

About 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-naphthalen-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-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one (PubChem CID 155556421) has the molecular formula C31H21ClN4O3S and a molecular weight of 565.05 g/mol. Its IUPAC name is 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

• Compound Name: 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one
• PubChem CID: 155556421
• Molecular Formula: C31H21ClN4O3S
• Molecular Weight: 565.05 g/mol
• Exact Mass: 564.10
• IUPAC Name: 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one
• SMILES: COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2c2nc(O)c(C3=c4cc(Cl)ccc4=NC3=O)s2)cc1
• InChI: InChI=1S/C31H21ClN4O3S/c1-39-22-11-8-18(9-12-22)26-16-25(20-7-6-17-4-2-3-5-19(17)14-20)35-36(26)31-34-30(38)28(40-31)27-23-15-21(32)10-13-24(23)33-29(27)37/h2-15,26,38H,16H2,1H3
• InChIKey: CSPZQNIRJZLJQO-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.05
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-naphthalen-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-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one (CID 155556421) is 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-naphthalen-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-naphthalen-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-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one is COc1ccc(C2CC(c3ccc4ccccc4c3)=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-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one?

The InChIKey is CSPZQNIRJZLJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN4O3S/c1-39-22-11-8-18(9-12-22)26-16-25(20-7-6-17-4-2-3-5-19(17)14-20)35-36(26)31-34-30(38)28(40-31)27-23-15-21(32)10-13-24(23)33-29(27)37/h2-15,26,38H,16H2,1H3.

What are the key properties of 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-naphthalen-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-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 565.05 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[4-hydroxy-2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 155556421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).