2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol

C18H27N3O6S2 — CID 173401970

IUPAC2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESCNC(=O)C(CSc1nc2ccccc2s1)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C12H12N2O3S2.C6H15NO3/c1-13-10(15)7(11(16)17)6-18-12-14-8-4-2-3-5-9(8)19-12;8-4-1-7(2-5-9)3-6-10/h2-5,7H,6H2,1H3,(H,13,15)(H,16,17);8-10H,1-6H2
InChIKeyXUXJDZRCLKSJIH-UHFFFAOYSA-N
MW445.56 g/mol
LogP0.10
Rot. Bonds11

About 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol

2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol (PubChem CID 173401970) has the molecular formula C18H27N3O6S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
PubChem CID173401970
Molecular FormulaC18H27N3O6S2
Molecular Weight445.56 g/mol
Exact Mass445.13
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESCNC(=O)C(CSc1nc2ccccc2s1)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C12H12N2O3S2.C6H15NO3/c1-13-10(15)7(11(16)17)6-18-12-14-8-4-2-3-5-9(8)19-12;8-4-1-7(2-5-9)3-6-10/h2-5,7H,6H2,1H3,(H,13,15)(H,16,17);8-10H,1-6H2
InChIKeyXUXJDZRCLKSJIH-UHFFFAOYSA-N
XLogP0.10
TPSA143.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyethyl)acetamide
CID 54482577
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
CID 142014858
4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol
CID 64898227
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191466
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7716092
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol (CID 173401970) is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol is CNC(=O)C(CSc1nc2ccccc2s1)C(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The InChIKey is XUXJDZRCLKSJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2.C6H15NO3/c1-13-10(15)7(11(16)17)6-18-12-14-8-4-2-3-5-9(8)19-12;8-4-1-7(2-5-9)3-6-10/h2-5,7H,6H2,1H3,(H,13,15)(H,16,17);8-10H,1-6H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol has a molecular weight of 445.56 g/mol, XLogP of 0.10, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 173401970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).