[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

C18H14ClNO3S2 — CID 16572959

IUPAC[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCC(OC(=O)CSc1nc2ccccc2s1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H14ClNO3S2/c1-11(17(22)12-5-4-6-13(19)9-12)23-16(21)10-24-18-20-14-7-2-3-8-15(14)25-18/h2-9,11H,10H2,1H3
InChIKeyWAKGGWDMNPYYKY-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.86
Rot. Bonds6

About [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (PubChem CID 16572959) has the molecular formula C18H14ClNO3S2 and a molecular weight of 391.90 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
PubChem CID16572959
Molecular FormulaC18H14ClNO3S2
Molecular Weight391.90 g/mol
Exact Mass391.01
IUPAC Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCC(OC(=O)CSc1nc2ccccc2s1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H14ClNO3S2/c1-11(17(22)12-5-4-6-13(19)9-12)23-16(21)10-24-18-20-14-7-2-3-8-15(14)25-18/h2-9,11H,10H2,1H3
InChIKeyWAKGGWDMNPYYKY-UHFFFAOYSA-N
XLogP4.86
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899054
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7716092
3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 3772379
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898959
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898874
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one
CID 43412942
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46623823
[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899031
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 47095527
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (CID 16572959) is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The canonical SMILES for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is CC(OC(=O)CSc1nc2ccccc2s1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The InChIKey is WAKGGWDMNPYYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3S2/c1-11(17(22)12-5-4-6-13(19)9-12)23-16(21)10-24-18-20-14-7-2-3-8-15(14)25-18/h2-9,11H,10H2,1H3.
What are the key properties of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate has a molecular weight of 391.90 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 16572959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).