(2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C20H17N3O4S — CID 92612554

IUPAC(2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)N2C(=O)c3ccccc3S2(=O)=O)c2ncccc2c1
InChIInChI=1S/C20H17N3O4S/c1-12-10-14-6-5-9-21-18(14)16(11-12)22-19(24)13(2)23-20(25)15-7-3-4-8-17(15)28(23,26)27/h3-11,13H,1-2H3,(H,22,24)/t13-/m0/s1
InChIKeyWBXBPSCKPDXTRP-ZDUSSCGKSA-N
MW395.44 g/mol
LogP2.71
Rot. Bonds3

About (2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

(2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 92612554) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is (2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID92612554
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name(2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)N2C(=O)c3ccccc3S2(=O)=O)c2ncccc2c1
InChIInChI=1S/C20H17N3O4S/c1-12-10-14-6-5-9-21-18(14)16(11-12)22-19(24)13(2)23-20(25)15-7-3-4-8-17(15)28(23,26)27/h3-11,13H,1-2H3,(H,22,24)/t13-/m0/s1
InChIKeyWBXBPSCKPDXTRP-ZDUSSCGKSA-N
XLogP2.71
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423165
(2S)-N-(2,4,6-trimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423161
(2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423097
N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803796
N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803823
N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803812
N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803844
(2S)-N-(3-acetamidophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7600911
(2R)-N-(4-bromophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423075
(2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423180
4-[[(2R)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]benzamide
CID 7423194
N-(6-methylquinolin-8-yl)-2-phenoxyacetamide
CID 110715572

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of (2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 92612554) is (2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for (2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is Cc1cc(NC(=O)[C@H](C)N2C(=O)c3ccccc3S2(=O)=O)c2ncccc2c1.
What is the InChIKey of (2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is WBXBPSCKPDXTRP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-12-10-14-6-5-9-21-18(14)16(11-12)22-19(24)13(2)23-20(25)15-7-3-4-8-17(15)28(23,26)27/h3-11,13H,1-2H3,(H,22,24)/t13-/m0/s1.
What are the key properties of (2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
(2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 395.44 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-methylquinolin-8-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 92612554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).