3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide

C21H18ClN3O5S — CID 17321933

About 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 17321933) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 17321933
• Molecular Formula: C21H18ClN3O5S
• Molecular Weight: 459.91 g/mol
• Exact Mass: 459.07
• IUPAC Name: 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: COc1ccc(-c2csc(NC(=O)CCn3c(=O)oc4cc(Cl)ccc43)n2)cc1OC
• InChI: InChI=1S/C21H18ClN3O5S/c1-28-16-6-3-12(9-18(16)29-2)14-11-31-20(23-14)24-19(26)7-8-25-15-5-4-13(22)10-17(15)30-21(25)27/h3-6,9-11H,7-8H2,1-2H3,(H,23,24,26)
• InChIKey: MQIULPBSZPBYNG-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.91
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide (CID 17321933) is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide is COc1ccc(-c2csc(NC(=O)CCn3c(=O)oc4cc(Cl)ccc43)n2)cc1OC.

What is the InChIKey of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is MQIULPBSZPBYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c1-28-16-6-3-12(9-18(16)29-2)14-11-31-20(23-14)24-19(26)7-8-25-15-5-4-13(22)10-17(15)30-21(25)27/h3-6,9-11H,7-8H2,1-2H3,(H,23,24,26).

What are the key properties of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide?

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 459.91 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 17321933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).