3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one

C27H22ClN3O5S — CID 70063555

About 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one

3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one (PubChem CID 70063555) has the molecular formula C27H22ClN3O5S and a molecular weight of 536.01 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one.

Molecular Properties

• Compound Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one
• PubChem CID: 70063555
• Molecular Formula: C27H22ClN3O5S
• Molecular Weight: 536.01 g/mol
• Exact Mass: 535.10
• IUPAC Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one
• SMILES: COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc3c(c2)N(C)CCO3)cc1Cl
• InChI: InChI=1S/C27H22ClN3O5S/c1-31-9-10-35-24-7-3-15(12-22(24)31)11-18-25(16-4-6-20-21(13-16)30-37-29-20)26(32)36-27(18,33)17-5-8-23(34-2)19(28)14-17/h3-8,12-14,33H,9-11H2,1-2H3
• InChIKey: GBMRDCMSRQHTNZ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.01
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one?

The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one (CID 70063555) is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one.

What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one?

The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc3c(c2)N(C)CCO3)cc1Cl.

What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one?

The InChIKey is GBMRDCMSRQHTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O5S/c1-31-9-10-35-24-7-3-15(12-22(24)31)11-18-25(16-4-6-20-21(13-16)30-37-29-20)26(32)36-27(18,33)17-5-8-23(34-2)19(28)14-17/h3-8,12-14,33H,9-11H2,1-2H3.

What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one?

3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one has a molecular weight of 536.01 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one is sourced from PubChem (CID 70063555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).