(2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide

C20H22N2O2S2 — CID 100549791

IUPAC(2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
SMILESCC(C)n1c(=O)sc2cc(NC(=O)[C@H](C)SCc3ccccc3)ccc21
InChIInChI=1S/C20H22N2O2S2/c1-13(2)22-17-10-9-16(11-18(17)26-20(22)24)21-19(23)14(3)25-12-15-7-5-4-6-8-15/h4-11,13-14H,12H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyYRVYNIZHRLEAIK-AWEZNQCLSA-N
MW386.54 g/mol
LogP4.90
Rot. Bonds6

About (2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide

(2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 100549791) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
PubChem CID100549791
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name(2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
SMILESCC(C)n1c(=O)sc2cc(NC(=O)[C@H](C)SCc3ccccc3)ccc21
InChIInChI=1S/C20H22N2O2S2/c1-13(2)22-17-10-9-16(11-18(17)26-20(22)24)21-19(23)14(3)25-12-15-7-5-4-6-8-15/h4-11,13-14H,12H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyYRVYNIZHRLEAIK-AWEZNQCLSA-N
XLogP4.90
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2-phenoxybutanamide
CID 100559907
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2-phenoxybutanamide
CID 133244909
(2S)-2-(4-chlorophenyl)sulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 100549627
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-3-phenylsulfanylpropanamide
CID 100549830
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946
(2R)-2-(N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 100551756
2-naphthalen-1-yloxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244800
(2S)-2-benzylsulfanyl-N-(9-ethylcarbazol-3-yl)propanamide
CID 124582604
2-(2-methoxyphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244855
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 100554675
2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100549925
(2R)-N-(3-acetamidophenyl)-2-benzylsulfanylpropanamide
CID 7389232

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide (CID 100549791) is (2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide is CC(C)n1c(=O)sc2cc(NC(=O)[C@H](C)SCc3ccccc3)ccc21.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is YRVYNIZHRLEAIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-13(2)22-17-10-9-16(11-18(17)26-20(22)24)21-19(23)14(3)25-12-15-7-5-4-6-8-15/h4-11,13-14H,12H2,1-3H3,(H,21,23)/t14-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide?
(2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 386.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 100549791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).