1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid

C26H27N3O5S3 — CID 175570631

IUPAC1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid
SMILESCOc1cccc(-c2nc(-n3nc(C)c(Cc4ccccc4S(C)(=O)=O)c3C(=O)O)sc2SC(C)C)c1
InChIInChI=1S/C26H27N3O5S3/c1-15(2)35-25-22(18-10-8-11-19(13-18)34-4)27-26(36-25)29-23(24(30)31)20(16(3)28-29)14-17-9-6-7-12-21(17)37(5,32)33/h6-13,15H,14H2,1-5H3,(H,30,31)
InChIKeyWBPGQCVRTUCYRX-UHFFFAOYSA-N
MW557.72 g/mol
LogP5.51
Rot. Bonds9

About 1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid

1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 175570631) has the molecular formula C26H27N3O5S3 and a molecular weight of 557.72 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid
PubChem CID175570631
Molecular FormulaC26H27N3O5S3
Molecular Weight557.72 g/mol
Exact Mass557.11
IUPAC Name1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid
SMILESCOc1cccc(-c2nc(-n3nc(C)c(Cc4ccccc4S(C)(=O)=O)c3C(=O)O)sc2SC(C)C)c1
InChIInChI=1S/C26H27N3O5S3/c1-15(2)35-25-22(18-10-8-11-19(13-18)34-4)27-26(36-25)29-23(24(30)31)20(16(3)28-29)14-17-9-6-7-12-21(17)37(5,32)33/h6-13,15H,14H2,1-5H3,(H,30,31)
InChIKeyWBPGQCVRTUCYRX-UHFFFAOYSA-N
XLogP5.51
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid (CID 175570631) is 1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid is COc1cccc(-c2nc(-n3nc(C)c(Cc4ccccc4S(C)(=O)=O)c3C(=O)O)sc2SC(C)C)c1.
What is the InChIKey of 1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is WBPGQCVRTUCYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S3/c1-15(2)35-25-22(18-10-8-11-19(13-18)34-4)27-26(36-25)29-23(24(30)31)20(16(3)28-29)14-17-9-6-7-12-21(17)37(5,32)33/h6-13,15H,14H2,1-5H3,(H,30,31).
What are the key properties of 1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid?
1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 557.72 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyphenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-[(2-methylsulfonylphenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 175570631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).