1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidine-3-carboxylic acid

C27H24ClN3O4S — CID 164613757

About 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidine-3-carboxylic acid

1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 164613757) has the molecular formula C27H24ClN3O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 164613757
• Molecular Formula: C27H24ClN3O4S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.12
• IUPAC Name: 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: O=C(O)C1CCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1
• InChI: InChI=1S/C27H24ClN3O4S/c28-25-19(17-5-7-22-23(13-17)35-11-10-34-22)2-1-3-21(25)29-26-20-6-4-16(12-24(20)36-30-26)14-31-9-8-18(15-31)27(32)33/h1-7,12-13,18H,8-11,14-15H2,(H,29,30)(H,32,33)
• InChIKey: UIOUUPOCRXSJDN-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidine-3-carboxylic acid (CID 164613757) is 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1.

What is the InChIKey of 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is UIOUUPOCRXSJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4S/c28-25-19(17-5-7-22-23(13-17)35-11-10-34-22)2-1-3-21(25)29-26-20-6-4-16(12-24(20)36-30-26)14-31-9-8-18(15-31)27(32)33/h1-7,12-13,18H,8-11,14-15H2,(H,29,30)(H,32,33).

What are the key properties of 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidine-3-carboxylic acid?

1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 522.03 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164613757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).