4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid

C26H22N2O4S2 — CID 167605007

IUPAC4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid
SMILESCc1sncc1-c1ccc(-c2cccnc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C26H22N2O4S2/c1-16-24(14-28-33-16)18-6-8-22(20-3-2-10-27-13-20)21(11-18)15-34(31,32)25-12-19(26(29)30)7-9-23(25)17-4-5-17/h2-3,6-14,17H,4-5,15H2,1H3,(H,29,30)
InChIKeyRAZMONVWLBAKJN-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.73
Rot. Bonds7

About 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid

4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid (PubChem CID 167605007) has the molecular formula C26H22N2O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid
PubChem CID167605007
Molecular FormulaC26H22N2O4S2
Molecular Weight490.61 g/mol
Exact Mass490.10
IUPAC Name4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid
SMILESCc1sncc1-c1ccc(-c2cccnc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C26H22N2O4S2/c1-16-24(14-28-33-16)18-6-8-22(20-3-2-10-27-13-20)21(11-18)15-34(31,32)25-12-19(26(29)30)7-9-23(25)17-4-5-17/h2-3,6-14,17H,4-5,15H2,1H3,(H,29,30)
InChIKeyRAZMONVWLBAKJN-UHFFFAOYSA-N
XLogP5.73
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid (CID 167605007) is 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid is Cc1sncc1-c1ccc(-c2cccnc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid?
The InChIKey is RAZMONVWLBAKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S2/c1-16-24(14-28-33-16)18-6-8-22(20-3-2-10-27-13-20)21(11-18)15-34(31,32)25-12-19(26(29)30)7-9-23(25)17-4-5-17/h2-3,6-14,17H,4-5,15H2,1H3,(H,29,30).
What are the key properties of 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid has a molecular weight of 490.61 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167605007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).