3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

C25H21ClN2O5S — CID 167600506

IUPAC3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl
InChIInChI=1S/C25H21ClN2O5S/c1-15-21(13-27-33-15)20-10-18(23(12-22(20)26)28-8-2-3-9-28)14-34(31,32)24-11-17(25(29)30)6-7-19(24)16-4-5-16/h2-3,6-13,16H,4-5,14H2,1H3,(H,29,30)
InChIKeyJQVCGQFKZFGDHQ-UHFFFAOYSA-N
MW496.97 g/mol
LogP5.64
Rot. Bonds7

About 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167600506) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167600506
Molecular FormulaC25H21ClN2O5S
Molecular Weight496.97 g/mol
Exact Mass496.09
IUPAC Name3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl
InChIInChI=1S/C25H21ClN2O5S/c1-15-21(13-27-33-15)20-10-18(23(12-22(20)26)28-8-2-3-9-28)14-34(31,32)24-11-17(25(29)30)6-7-19(24)16-4-5-16/h2-3,6-13,16H,4-5,14H2,1H3,(H,29,30)
InChIKeyJQVCGQFKZFGDHQ-UHFFFAOYSA-N
XLogP5.64
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167600506) is 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is Cc1oncc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl.
What is the InChIKey of 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is JQVCGQFKZFGDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5S/c1-15-21(13-27-33-15)20-10-18(23(12-22(20)26)28-8-2-3-9-28)14-34(31,32)24-11-17(25(29)30)6-7-19(24)16-4-5-16/h2-3,6-13,16H,4-5,14H2,1H3,(H,29,30).
What are the key properties of 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 496.97 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167600506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).