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

C16H20ClN3O6S2 — CID 68526199

IUPAC2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCN(c1nc2cc(Cl)ccc2s1)S(=O)O)CC(=O)O
InChIInChI=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)
InChIKeyDWJISAROWGFAIS-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.21
Rot. Bonds7

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 Name2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID68526199
Molecular FormulaC16H20ClN3O6S2
Molecular Weight449.94 g/mol
Exact Mass449.05
IUPAC Name2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCN(c1nc2cc(Cl)ccc2s1)S(=O)O)CC(=O)O
InChIInChI=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)
InChIKeyDWJISAROWGFAIS-UHFFFAOYSA-N
XLogP3.21
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).