[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate

C18H18N2O3S2 — CID 9417362

IUPAC[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)COC(=O)Cc1ccsc1
InChIInChI=1S/C18H18N2O3S2/c1-12(18-19-14-5-3-4-6-15(14)25-18)20(2)16(21)10-23-17(22)9-13-7-8-24-11-13/h3-8,11-12H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyTZAVEJZGVYMMKN-LBPRGKRZSA-N
MW374.49 g/mol
LogP3.66
Rot. Bonds6

About [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate

[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 9417362) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID9417362
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)COC(=O)Cc1ccsc1
InChIInChI=1S/C18H18N2O3S2/c1-12(18-19-14-5-3-4-6-15(14)25-18)20(2)16(21)10-23-17(22)9-13-7-8-24-11-13/h3-8,11-12H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyTZAVEJZGVYMMKN-LBPRGKRZSA-N
XLogP3.66
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate with MolForge

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Related Compounds

[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8602522
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 9417694
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
CID 120594823
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8637037
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8637269
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-propoxyphenoxy)acetamide
CID 9468803

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate (CID 9417362) is [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)COC(=O)Cc1ccsc1.
What is the InChIKey of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is TZAVEJZGVYMMKN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-12(18-19-14-5-3-4-6-15(14)25-18)20(2)16(21)10-23-17(22)9-13-7-8-24-11-13/h3-8,11-12H,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 374.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 9417362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).