[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate

C17H11ClFNO3S2 — CID 3575637

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H11ClFNO3S2/c18-11-3-6-15-13(7-11)20-17(25-15)24-9-16(22)23-8-14(21)10-1-4-12(19)5-2-10/h1-7H,8-9H2
InChIKeyZHERLYYBMTYXTB-UHFFFAOYSA-N
MW395.86 g/mol
LogP4.61
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate

[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate (PubChem CID 3575637) has the molecular formula C17H11ClFNO3S2 and a molecular weight of 395.86 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
PubChem CID3575637
Molecular FormulaC17H11ClFNO3S2
Molecular Weight395.86 g/mol
Exact Mass394.99
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H11ClFNO3S2/c18-11-3-6-15-13(7-11)20-17(25-15)24-9-16(22)23-8-14(21)10-1-4-12(19)5-2-10/h1-7H,8-9H2
InChIKeyZHERLYYBMTYXTB-UHFFFAOYSA-N
XLogP4.61
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate with MolForge

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2370003
tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 47095527
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 1159318
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898874
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 5024075
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 3923725
1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 23770086
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[7-[[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325039
N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3940496
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 112779085
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 4687926

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate (CID 3575637) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate is O=C(CSc1nc2cc(Cl)ccc2s1)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The InChIKey is ZHERLYYBMTYXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO3S2/c18-11-3-6-15-13(7-11)20-17(25-15)24-9-16(22)23-8-14(21)10-1-4-12(19)5-2-10/h1-7H,8-9H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate has a molecular weight of 395.86 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 3575637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).