(2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide

C18H18N2O3S3 — CID 51958104

IUPAC(2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
SMILESC[C@@H](SCc1ccccc1)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C18H18N2O3S3/c1-12(24-11-13-6-4-3-5-7-13)17(21)20-18-19-15-9-8-14(26(2,22)23)10-16(15)25-18/h3-10,12H,11H2,1-2H3,(H,19,20,21)/t12-/m1/s1
InChIKeyKYOXORPPYXDMJD-GFCCVEGCSA-N
MW406.55 g/mol
LogP3.96
Rot. Bonds6

About (2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide

(2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 51958104) has the molecular formula C18H18N2O3S3 and a molecular weight of 406.55 g/mol. Its IUPAC name is (2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID51958104
Molecular FormulaC18H18N2O3S3
Molecular Weight406.55 g/mol
Exact Mass406.05
IUPAC Name(2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
SMILESC[C@@H](SCc1ccccc1)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C18H18N2O3S3/c1-12(24-11-13-6-4-3-5-7-13)17(21)20-18-19-15-9-8-14(26(2,22)23)10-16(15)25-18/h3-10,12H,11H2,1-2H3,(H,19,20,21)/t12-/m1/s1
InChIKeyKYOXORPPYXDMJD-GFCCVEGCSA-N
XLogP3.96
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 1273299
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
2-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 3145091
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 1370678
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
2-benzylsulfanyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 47144634
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2349260
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 19174341
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 7436819
3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 155988764
2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 3229460

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide (CID 51958104) is (2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide is C[C@@H](SCc1ccccc1)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1.
What is the InChIKey of (2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is KYOXORPPYXDMJD-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N2O3S3/c1-12(24-11-13-6-4-3-5-7-13)17(21)20-18-19-15-9-8-14(26(2,22)23)10-16(15)25-18/h3-10,12H,11H2,1-2H3,(H,19,20,21)/t12-/m1/s1.
What are the key properties of (2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide?
(2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 406.55 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 51958104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).