2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide

C18H17ClN2O2S2 — CID 10500759

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide
SMILESC[C@@H](NC(=O)CSc1nc2cc(Cl)ccc2s1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H17ClN2O2S2/c1-11(17(23)12-5-3-2-4-6-12)20-16(22)10-24-18-21-14-9-13(19)7-8-15(14)25-18/h2-9,11,17,23H,10H2,1H3,(H,20,22)/t11-,17-/m1/s1
InChIKeyUIHAOBVNRZWUPV-PIGZYNQJSA-N
MW392.93 g/mol
LogP4.28
Rot. Bonds6

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide (PubChem CID 10500759) has the molecular formula C18H17ClN2O2S2 and a molecular weight of 392.93 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide
PubChem CID10500759
Molecular FormulaC18H17ClN2O2S2
Molecular Weight392.93 g/mol
Exact Mass392.04
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide
SMILESC[C@@H](NC(=O)CSc1nc2cc(Cl)ccc2s1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H17ClN2O2S2/c1-11(17(23)12-5-3-2-4-6-12)20-16(22)10-24-18-21-14-9-13(19)7-8-15(14)25-18/h2-9,11,17,23H,10H2,1H3,(H,20,22)/t11-,17-/m1/s1
InChIKeyUIHAOBVNRZWUPV-PIGZYNQJSA-N
XLogP4.28
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3940496
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CID 3923725
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
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2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 2542706
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 3850892
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 5024075
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 120506197
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
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 7795978
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 4687926
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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide (CID 10500759) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide is C[C@@H](NC(=O)CSc1nc2cc(Cl)ccc2s1)[C@@H](O)c1ccccc1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide?
The InChIKey is UIHAOBVNRZWUPV-PIGZYNQJSA-N. The full InChI is InChI=1S/C18H17ClN2O2S2/c1-11(17(23)12-5-3-2-4-6-12)20-16(22)10-24-18-21-14-9-13(19)7-8-15(14)25-18/h2-9,11,17,23H,10H2,1H3,(H,20,22)/t11-,17-/m1/s1.
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide has a molecular weight of 392.93 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 10500759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).