2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid

C19H15Cl2N3O4 — CID 174288279

IUPAC2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid
SMILESO=C(CNCc1ncc(-c2cc(Cl)ccc2Cl)o1)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H15Cl2N3O4/c20-11-5-6-14(21)13(7-11)16-8-23-18(28-16)10-22-9-17(25)24-15-4-2-1-3-12(15)19(26)27/h1-8,22H,9-10H2,(H,24,25)(H,26,27)
InChIKeyMSMBSPIVJJRRQN-UHFFFAOYSA-N
MW420.25 g/mol
LogP4.07
Rot. Bonds7

About 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid

2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid (PubChem CID 174288279) has the molecular formula C19H15Cl2N3O4 and a molecular weight of 420.25 g/mol. Its IUPAC name is 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid
PubChem CID174288279
Molecular FormulaC19H15Cl2N3O4
Molecular Weight420.25 g/mol
Exact Mass419.04
IUPAC Name2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid
SMILESO=C(CNCc1ncc(-c2cc(Cl)ccc2Cl)o1)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H15Cl2N3O4/c20-11-5-6-14(21)13(7-11)16-8-23-18(28-16)10-22-9-17(25)24-15-4-2-1-3-12(15)19(26)27/h1-8,22H,9-10H2,(H,24,25)(H,26,27)
InChIKeyMSMBSPIVJJRRQN-UHFFFAOYSA-N
XLogP4.07
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid (CID 174288279) is 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid is O=C(CNCc1ncc(-c2cc(Cl)ccc2Cl)o1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid?
The InChIKey is MSMBSPIVJJRRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O4/c20-11-5-6-14(21)13(7-11)16-8-23-18(28-16)10-22-9-17(25)24-15-4-2-1-3-12(15)19(26)27/h1-8,22H,9-10H2,(H,24,25)(H,26,27).
What are the key properties of 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid?
2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid has a molecular weight of 420.25 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]acetyl]amino]benzoic acid is sourced from PubChem (CID 174288279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).