[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate

C29H19N3O4S — CID 23802704

About [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate

[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate (PubChem CID 23802704) has the molecular formula C29H19N3O4S and a molecular weight of 505.56 g/mol. Its IUPAC name is [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate
• PubChem CID: 23802704
• Molecular Formula: C29H19N3O4S
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.11
• IUPAC Name: [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate
• SMILES: O=C(COC(=O)c1ccccc1-c1nc2ccccc2o1)Nc1nc(-c2ccc3ccccc3c2)cs1
• InChI: InChI=1S/C29H19N3O4S/c33-26(32-29-31-24(17-37-29)20-14-13-18-7-1-2-8-19(18)15-20)16-35-28(34)22-10-4-3-9-21(22)27-30-23-11-5-6-12-25(23)36-27/h1-15,17H,16H2,(H,31,32,33)
• InChIKey: PCGWSFNKUUVZSI-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate?

The IUPAC name of [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate (CID 23802704) is [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate.

What is the SMILES notation for [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate?

The canonical SMILES for [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate is O=C(COC(=O)c1ccccc1-c1nc2ccccc2o1)Nc1nc(-c2ccc3ccccc3c2)cs1.

What is the InChIKey of [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate?

The InChIKey is PCGWSFNKUUVZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O4S/c33-26(32-29-31-24(17-37-29)20-14-13-18-7-1-2-8-19(18)15-20)16-35-28(34)22-10-4-3-9-21(22)27-30-23-11-5-6-12-25(23)36-27/h1-15,17H,16H2,(H,31,32,33).

What are the key properties of [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate?

[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate has a molecular weight of 505.56 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate is sourced from PubChem (CID 23802704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).