2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid

C29H23ClN2O5S — CID 46239987

About 2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid

2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid (PubChem CID 46239987) has the molecular formula C29H23ClN2O5S and a molecular weight of 547.03 g/mol. Its IUPAC name is 2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid
• PubChem CID: 46239987
• Molecular Formula: C29H23ClN2O5S
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.10
• IUPAC Name: 2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid
• SMILES: Cc1noc(-c2ccc(C#Cc3ccccc3SCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C29H23ClN2O5S/c1-18-27(31-29(35)36-19(2)23-8-4-5-9-24(23)30)28(37-32-18)22-15-12-20(13-16-22)11-14-21-7-3-6-10-25(21)38-17-26(33)34/h3-10,12-13,15-16,19H,17H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: BNBRIZUXCOSZKU-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.03
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid?

The IUPAC name of 2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid (CID 46239987) is 2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid.

What is the SMILES notation for 2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid?

The canonical SMILES for 2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid is Cc1noc(-c2ccc(C#Cc3ccccc3SCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl.

What is the InChIKey of 2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid?

The InChIKey is BNBRIZUXCOSZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O5S/c1-18-27(31-29(35)36-19(2)23-8-4-5-9-24(23)30)28(37-32-18)22-15-12-20(13-16-22)11-14-21-7-3-6-10-25(21)38-17-26(33)34/h3-10,12-13,15-16,19H,17H2,1-2H3,(H,31,35)(H,33,34).

What are the key properties of 2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid?

2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid has a molecular weight of 547.03 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 46239987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).