2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole

C14H18N3O4S2- — CID 69031340

IUPAC2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole
SMILESCCOC(=O)[C@H](C)NCCN(c1nc2ccccc2s1)S(=O)[O-]
InChIInChI=1S/C14H19N3O4S2/c1-3-21-13(18)10(2)15-8-9-17(23(19)20)14-16-11-6-4-5-7-12(11)22-14/h4-7,10,15H,3,8-9H2,1-2H3,(H,19,20)/p-1/t10-/m0/s1
InChIKeyDFHSXOYYYJRKLC-JTQLQIEISA-M
MW356.45 g/mol
LogP1.44
Rot. Bonds8

About 2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole

2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole (PubChem CID 69031340) has the molecular formula C14H18N3O4S2- and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole
PubChem CID69031340
Molecular FormulaC14H18N3O4S2-
Molecular Weight356.45 g/mol
Exact Mass356.07
IUPAC Name2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole
SMILESCCOC(=O)[C@H](C)NCCN(c1nc2ccccc2s1)S(=O)[O-]
InChIInChI=1S/C14H19N3O4S2/c1-3-21-13(18)10(2)15-8-9-17(23(19)20)14-16-11-6-4-5-7-12(11)22-14/h4-7,10,15H,3,8-9H2,1-2H3,(H,19,20)/p-1/t10-/m0/s1
InChIKeyDFHSXOYYYJRKLC-JTQLQIEISA-M
XLogP1.44
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole
CID 68526296
ethyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
CID 62004564
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
2-[1,3-benzothiazol-2-yl(methyl)amino]-N,N-dipropylacetamide
CID 90605326
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid
CID 60829716
N-(1,3-benzothiazol-2-yl)-N-butyl-2-ethoxybenzamide
CID 8012636
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]butanamide
CID 7577310
N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide
CID 4291829
methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate
CID 77174878
N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 4966217
N-[(1R)-3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 2461878
5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole
CID 69032014

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole?
The IUPAC name of 2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole (CID 69031340) is 2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole is CCOC(=O)[C@H](C)NCCN(c1nc2ccccc2s1)S(=O)[O-].
What is the InChIKey of 2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole?
The InChIKey is DFHSXOYYYJRKLC-JTQLQIEISA-M. The full InChI is InChI=1S/C14H19N3O4S2/c1-3-21-13(18)10(2)15-8-9-17(23(19)20)14-16-11-6-4-5-7-12(11)22-14/h4-7,10,15H,3,8-9H2,1-2H3,(H,19,20)/p-1/t10-/m0/s1.
What are the key properties of 2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole?
2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole has a molecular weight of 356.45 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-sulfinatoamino]-1,3-benzothiazole is sourced from PubChem (CID 69031340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).