3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid

C25H20ClN3O3S — CID 155279912

IUPAC3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl
InChIInChI=1S/C25H20ClN3O3S/c1-14-20(13-28-32-14)18-12-23(19(11-21(18)26)22-4-2-3-9-27-22)29-33-24-10-16(25(30)31)7-8-17(24)15-5-6-15/h2-4,7-13,15,29H,5-6H2,1H3,(H,30,31)
InChIKeyCUBWYKVLKGAFPV-UHFFFAOYSA-N
MW477.97 g/mol
LogP7.06
Rot. Bonds7

About 3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid

3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 155279912) has the molecular formula C25H20ClN3O3S and a molecular weight of 477.97 g/mol. Its IUPAC name is 3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID155279912
Molecular FormulaC25H20ClN3O3S
Molecular Weight477.97 g/mol
Exact Mass477.09
IUPAC Name3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl
InChIInChI=1S/C25H20ClN3O3S/c1-14-20(13-28-32-14)18-12-23(19(11-21(18)26)22-4-2-3-9-27-22)29-33-24-10-16(25(30)31)7-8-17(24)15-5-6-15/h2-4,7-13,15,29H,5-6H2,1H3,(H,30,31)
InChIKeyCUBWYKVLKGAFPV-UHFFFAOYSA-N
XLogP7.06
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid (CID 155279912) is 3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid is Cc1oncc1-c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl.
What is the InChIKey of 3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is CUBWYKVLKGAFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3S/c1-14-20(13-28-32-14)18-12-23(19(11-21(18)26)22-4-2-3-9-27-22)29-33-24-10-16(25(30)31)7-8-17(24)15-5-6-15/h2-4,7-13,15,29H,5-6H2,1H3,(H,30,31).
What are the key properties of 3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 477.97 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 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-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155279912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).