ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate

C13H13FN2O3S2 — CID 42982352

IUPACethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C13H13FN2O3S2/c1-2-19-12(18)7-20-6-11(17)16-13-15-9-4-3-8(14)5-10(9)21-13/h3-5H,2,6-7H2,1H3,(H,15,16,17)
InChIKeyRUHHZVVRKQMVND-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.67
Rot. Bonds6

About ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 42982352) has the molecular formula C13H13FN2O3S2 and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID42982352
Molecular FormulaC13H13FN2O3S2
Molecular Weight328.39 g/mol
Exact Mass328.04
IUPAC Nameethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C13H13FN2O3S2/c1-2-19-12(18)7-20-6-11(17)16-13-15-9-4-3-8(14)5-10(9)21-13/h3-5H,2,6-7H2,1H3,(H,15,16,17)
InChIKeyRUHHZVVRKQMVND-UHFFFAOYSA-N
XLogP2.67
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 963436
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 108806521
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 16545610
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate
CID 6500447
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 86911557
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
CID 108739014
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 953564
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate
CID 41271750
methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate
CID 23573216
ethyl 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]acetate
CID 60810692

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate (CID 42982352) is ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is RUHHZVVRKQMVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S2/c1-2-19-12(18)7-20-6-11(17)16-13-15-9-4-3-8(14)5-10(9)21-13/h3-5H,2,6-7H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 328.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 42982352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).