2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C16H20ClN3O6S2 — CID 68526199

About 2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 68526199) has the molecular formula C16H20ClN3O6S2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 68526199
• Molecular Formula: C16H20ClN3O6S2
• Molecular Weight: 449.94 g/mol
• Exact Mass: 449.05
• IUPAC Name: 2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)N(CCN(c1nc2cc(Cl)ccc2s1)S(=O)O)CC(=O)O
• InChI: InChI=1S/C16H20ClN3O6S2/c1-16(2,3)26-15(23)19(9-13(21)22)6-7-20(28(24)25)14-18-11-8-10(17)4-5-12(11)27-14/h4-5,8H,6-7,9H2,1-3H3,(H,21,22)(H,24,25)
• InChIKey: DWJISAROWGFAIS-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.94
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of 2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 68526199) is 2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CCN(c1nc2cc(Cl)ccc2s1)S(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is DWJISAROWGFAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O6S2/c1-16(2,3)26-15(23)19(9-13(21)22)6-7-20(28(24)25)14-18-11-8-10(17)4-5-12(11)27-14/h4-5,8H,6-7,9H2,1-3H3,(H,21,22)(H,24,25).

What are the key properties of 2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 449.94 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 68526199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).