2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole

C16H20N3O6S2- — CID 68526296

IUPAC2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole
SMILESCC(C)(C)OC(=O)N(CCN(c1nc2ccccc2s1)S(=O)[O-])CC(=O)O
InChIInChI=1S/C16H21N3O6S2/c1-16(2,3)25-15(22)18(10-13(20)21)8-9-19(27(23)24)14-17-11-6-4-5-7-12(11)26-14/h4-7H,8-10H2,1-3H3,(H,20,21)(H,23,24)/p-1
InChIKeyLGDDQUZAJWJQHC-UHFFFAOYSA-M
MW414.49 g/mol
LogP2.22
Rot. Bonds7

About 2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole

2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole (PubChem CID 68526296) has the molecular formula C16H20N3O6S2- and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole
PubChem CID68526296
Molecular FormulaC16H20N3O6S2-
Molecular Weight414.49 g/mol
Exact Mass414.08
IUPAC Name2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole
SMILESCC(C)(C)OC(=O)N(CCN(c1nc2ccccc2s1)S(=O)[O-])CC(=O)O
InChIInChI=1S/C16H21N3O6S2/c1-16(2,3)25-15(22)18(10-13(20)21)8-9-19(27(23)24)14-17-11-6-4-5-7-12(11)26-14/h4-7H,8-10H2,1-3H3,(H,20,21)(H,23,24)/p-1
InChIKeyLGDDQUZAJWJQHC-UHFFFAOYSA-M
XLogP2.22
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole?
The IUPAC name of 2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole (CID 68526296) is 2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole is CC(C)(C)OC(=O)N(CCN(c1nc2ccccc2s1)S(=O)[O-])CC(=O)O.
What is the InChIKey of 2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole?
The InChIKey is LGDDQUZAJWJQHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21N3O6S2/c1-16(2,3)25-15(22)18(10-13(20)21)8-9-19(27(23)24)14-17-11-6-4-5-7-12(11)26-14/h4-7H,8-10H2,1-3H3,(H,20,21)(H,23,24)/p-1.
What are the key properties of 2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole?
2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole has a molecular weight of 414.49 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole is sourced from PubChem (CID 68526296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).