2-[[2-[[2-[[2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]sulfonylamino]acetyl]amino]acetyl]amino]acetic acid

C20H20ClN5O6S2 — CID 10392118

About 2-[[2-[[2-[[2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]sulfonylamino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]sulfonylamino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 10392118) has the molecular formula C20H20ClN5O6S2 and a molecular weight of 526.00 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]sulfonylamino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]sulfonylamino]acetyl]amino]acetyl]amino]acetic acid
• PubChem CID: 10392118
• Molecular Formula: C20H20ClN5O6S2
• Molecular Weight: 526.00 g/mol
• Exact Mass: 525.05
• IUPAC Name: 2-[[2-[[2-[[2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]sulfonylamino]acetyl]amino]acetyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)CNC(=O)CNS(=O)(=O)c1ccccc1CNc1nc2c(Cl)cccc2s1
• InChI: InChI=1S/C20H20ClN5O6S2/c21-13-5-3-6-14-19(13)26-20(33-14)24-8-12-4-1-2-7-15(12)34(31,32)25-10-17(28)22-9-16(27)23-11-18(29)30/h1-7,25H,8-11H2,(H,22,28)(H,23,27)(H,24,26)(H,29,30)
• InChIKey: SVZBBZSTBDDSGA-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 166.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.00
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]sulfonylamino]acetyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]sulfonylamino]acetyl]amino]acetyl]amino]acetic acid (CID 10392118) is 2-[[2-[[2-[[2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]sulfonylamino]acetyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]sulfonylamino]acetyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]sulfonylamino]acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CNS(=O)(=O)c1ccccc1CNc1nc2c(Cl)cccc2s1.

What is the InChIKey of 2-[[2-[[2-[[2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]sulfonylamino]acetyl]amino]acetyl]amino]acetic acid?

The InChIKey is SVZBBZSTBDDSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O6S2/c21-13-5-3-6-14-19(13)26-20(33-14)24-8-12-4-1-2-7-15(12)34(31,32)25-10-17(28)22-9-16(27)23-11-18(29)30/h1-7,25H,8-11H2,(H,22,28)(H,23,27)(H,24,26)(H,29,30).

What are the key properties of 2-[[2-[[2-[[2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]sulfonylamino]acetyl]amino]acetyl]amino]acetic acid?

2-[[2-[[2-[[2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]sulfonylamino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 526.00 g/mol, XLogP of 1.16, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]sulfonylamino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 10392118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).