[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate

C19H18N2O4S2 — CID 8518656

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
SMILESCSc1ccccc1NC(=O)COC(=O)COCc1nc2ccccc2s1
InChIInChI=1S/C19H18N2O4S2/c1-26-15-8-4-2-6-13(15)20-17(22)10-25-19(23)12-24-11-18-21-14-7-3-5-9-16(14)27-18/h2-9H,10-12H2,1H3,(H,20,22)
InChIKeyFYBPFHZZVBZQIR-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.72
Rot. Bonds8

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate (PubChem CID 8518656) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
PubChem CID8518656
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
SMILESCSc1ccccc1NC(=O)COC(=O)COCc1nc2ccccc2s1
InChIInChI=1S/C19H18N2O4S2/c1-26-15-8-4-2-6-13(15)20-17(22)10-25-19(23)12-24-11-18-21-14-7-3-5-9-16(14)27-18/h2-9H,10-12H2,1H3,(H,20,22)
InChIKeyFYBPFHZZVBZQIR-UHFFFAOYSA-N
XLogP3.72
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8518807
[2-oxo-2-(propylamino)ethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8519188
[2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8518468
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905852
N-[3-[[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]amino]-4-methylphenyl]propanamide
CID 46467466
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 16601030
2-(1,3-benzothiazol-2-ylmethoxy)-N-(4-sulfamoylphenyl)acetamide
CID 9035089
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 9384983
2-(1,3-benzothiazol-2-ylmethoxy)-N-pyridin-3-ylacetamide
CID 31745788
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-phenylpropyl)acetamide
CID 43012669
[2-oxo-2-(2-phenoxyanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2366981
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate (CID 8518656) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate is CSc1ccccc1NC(=O)COC(=O)COCc1nc2ccccc2s1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The InChIKey is FYBPFHZZVBZQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-26-15-8-4-2-6-13(15)20-17(22)10-25-19(23)12-24-11-18-21-14-7-3-5-9-16(14)27-18/h2-9H,10-12H2,1H3,(H,20,22).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate has a molecular weight of 402.50 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate is sourced from PubChem (CID 8518656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).