[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate

C15H12N2O3S2 — CID 2381090

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate
SMILESO=C(COC(=O)Cc1cccs1)Nc1nc2ccccc2s1
InChIInChI=1S/C15H12N2O3S2/c18-13(9-20-14(19)8-10-4-3-7-21-10)17-15-16-11-5-1-2-6-12(11)22-15/h1-7H,8-9H2,(H,16,17,18)
InChIKeyNRNIDWDADLDYIR-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.08
Rot. Bonds5

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate (PubChem CID 2381090) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate
PubChem CID2381090
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate
SMILESO=C(COC(=O)Cc1cccs1)Nc1nc2ccccc2s1
InChIInChI=1S/C15H12N2O3S2/c18-13(9-20-14(19)8-10-4-3-7-21-10)17-15-16-11-5-1-2-6-12(11)22-15/h1-7H,8-9H2,(H,16,17,18)
InChIKeyNRNIDWDADLDYIR-UHFFFAOYSA-N
XLogP3.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylpropanamide
CID 8571563
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2097657
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 2-thiophen-2-ylacetate
CID 23791449
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
(2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid
CID 104876136
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 23738093
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2104436
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 30515096
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 41340187
[2-(4-ethylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7799264

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate (CID 2381090) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate is O=C(COC(=O)Cc1cccs1)Nc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate?
The InChIKey is NRNIDWDADLDYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c18-13(9-20-14(19)8-10-4-3-7-21-10)17-15-16-11-5-1-2-6-12(11)22-15/h1-7H,8-9H2,(H,16,17,18).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate has a molecular weight of 332.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate is sourced from PubChem (CID 2381090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).