[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate

C17H13FN2O4S — CID 8899148

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
SMILESO=C(COC(=O)COc1cccc(F)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H13FN2O4S/c18-11-4-3-5-12(8-11)23-10-16(22)24-9-15(21)20-17-19-13-6-1-2-7-14(13)25-17/h1-8H,9-10H2,(H,19,20,21)
InChIKeyZVSCJCDPTQJDPM-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.00
Rot. Bonds6

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate (PubChem CID 8899148) has the molecular formula C17H13FN2O4S and a molecular weight of 360.37 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
PubChem CID8899148
Molecular FormulaC17H13FN2O4S
Molecular Weight360.37 g/mol
Exact Mass360.06
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
SMILESO=C(COC(=O)COc1cccc(F)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H13FN2O4S/c18-11-4-3-5-12(8-11)23-10-16(22)24-9-15(21)20-17-19-13-6-1-2-7-14(13)25-17/h1-8H,9-10H2,(H,19,20,21)
InChIKeyZVSCJCDPTQJDPM-UHFFFAOYSA-N
XLogP3.00
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Frentizole
CID 33334
Tioxidazole
CID 72157
1-(1,3-Benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 950701
N-(6-methoxybenzo[d]thiazol-2-yl)acetamide
CID 2306705
N-(2-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 234669
N1-(6-fluoro-1,3-benzothiazol-2-yl)-2-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)-1-ethenyl]phenoxyacetamide
CID 60148069
1-(6-Methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 8895574
N-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 220926
Benzothiazol-2-yl-(4-ethoxy-phenyl)-amine
CID 234497
Butanamide, N-(6-ethoxy-2-benzothiazolyl)-3-oxo-
CID 96209
2-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)phenoxy]-N-(benzothiazol-2-yl)acetamide (3i)
CID 46947464
N'-(1,3-benzothiazol-2-yl)-2-phenoxyacetohydrazide
CID 951327

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate (CID 8899148) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate is O=C(COC(=O)COc1cccc(F)c1)Nc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
The InChIKey is ZVSCJCDPTQJDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4S/c18-11-4-3-5-12(8-11)23-10-16(22)24-9-15(21)20-17-19-13-6-1-2-7-14(13)25-17/h1-8H,9-10H2,(H,19,20,21).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate has a molecular weight of 360.37 g/mol, XLogP of 3.00, 6 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-(3-fluorophenoxy)acetate is sourced from PubChem (CID 8899148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).