phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate

C19H16N2O4S2 — CID 6500447

IUPACphenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate
SMILESO=C(CSCC(=O)OCC(=O)c1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C19H16N2O4S2/c22-15(13-6-2-1-3-7-13)10-25-18(24)12-26-11-17(23)21-19-20-14-8-4-5-9-16(14)27-19/h1-9H,10-12H2,(H,20,21,23)
InChIKeyOJONQEZQKHHUJU-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.39
Rot. Bonds8

About phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate

phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate (PubChem CID 6500447) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Namephenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate
PubChem CID6500447
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC Namephenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate
SMILESO=C(CSCC(=O)OCC(=O)c1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C19H16N2O4S2/c22-15(13-6-2-1-3-7-13)10-25-18(24)12-26-11-17(23)21-19-20-14-8-4-5-9-16(14)27-19/h1-9H,10-12H2,(H,20,21,23)
InChIKeyOJONQEZQKHHUJU-UHFFFAOYSA-N
XLogP3.39
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 2158872
2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-N-naphthalen-1-ylacetamide
CID 9457671
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 8882198
ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 42982352
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 8883135
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 963436
3-amino-N-(1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 24699724
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 2381090
N-(1,3-benzothiazol-2-yl)-2-nitrosoacetamide
CID 91592084

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate (CID 6500447) is phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate is O=C(CSCC(=O)OCC(=O)c1ccccc1)Nc1nc2ccccc2s1.
What is the InChIKey of phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate?
The InChIKey is OJONQEZQKHHUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c22-15(13-6-2-1-3-7-13)10-25-18(24)12-26-11-17(23)21-19-20-14-8-4-5-9-16(14)27-19/h1-9H,10-12H2,(H,20,21,23).
What are the key properties of phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate?
phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate has a molecular weight of 400.48 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 6500447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).