2-[2,4-dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid

C21H19Cl2NO9S — CID 10414698

About 2-[2,4-dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid

2-[2,4-dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid (PubChem CID 10414698) has the molecular formula C21H19Cl2NO9S and a molecular weight of 532.35 g/mol. Its IUPAC name is 2-[2,4-dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,4-dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid
• PubChem CID: 10414698
• Molecular Formula: C21H19Cl2NO9S
• Molecular Weight: 532.35 g/mol
• Exact Mass: 531.02
• IUPAC Name: 2-[2,4-dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid
• SMILES: COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCC(=O)O)c1Cl)C2=O
• InChI: InChI=1S/C21H19Cl2NO9S/c1-10(2)12-6-11(31-3)7-15-17(12)20(27)24(34(15,29)30)9-33-21(28)18-13(22)4-5-14(19(18)23)32-8-16(25)26/h4-7,10H,8-9H2,1-3H3,(H,25,26)
• InChIKey: RMIJVTQGJDXSEB-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 136.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.35
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,4-dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid (CID 10414698) is 2-[2,4-dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2,4-dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,4-dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid is COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCC(=O)O)c1Cl)C2=O.

What is the InChIKey of 2-[2,4-dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid?

The InChIKey is RMIJVTQGJDXSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO9S/c1-10(2)12-6-11(31-3)7-15-17(12)20(27)24(34(15,29)30)9-33-21(28)18-13(22)4-5-14(19(18)23)32-8-16(25)26/h4-7,10H,8-9H2,1-3H3,(H,25,26).

What are the key properties of 2-[2,4-dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid?

2-[2,4-dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid has a molecular weight of 532.35 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dichloro-3-[(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methoxycarbonyl]phenoxy]acetic acid is sourced from PubChem (CID 10414698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).