2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid

C24H24N2O5S — CID 18914627

About 2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid

2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid (PubChem CID 18914627) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid
• PubChem CID: 18914627
• Molecular Formula: C24H24N2O5S
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.14
• IUPAC Name: 2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid
• SMILES: Cc1c(CC(=O)O)c2cc(OCc3nc4ccccc4s3)ccc2n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H24N2O5S/c1-14-16(12-22(27)28)17-11-15(9-10-19(17)26(14)23(29)31-24(2,3)4)30-13-21-25-18-7-5-6-8-20(18)32-21/h5-11H,12-13H2,1-4H3,(H,27,28)
• InChIKey: AZNHFUYJWJKUKG-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 90.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid?

The IUPAC name of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid (CID 18914627) is 2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid?

The canonical SMILES for 2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(OCc3nc4ccccc4s3)ccc2n1C(=O)OC(C)(C)C.

What is the InChIKey of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid?

The InChIKey is AZNHFUYJWJKUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-14-16(12-22(27)28)17-11-15(9-10-19(17)26(14)23(29)31-24(2,3)4)30-13-21-25-18-7-5-6-8-20(18)32-21/h5-11H,12-13H2,1-4H3,(H,27,28).

What are the key properties of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid?

2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid has a molecular weight of 452.53 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid is sourced from PubChem (CID 18914627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).