N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide

C20H19N3O2S2 — CID 26262465

IUPACN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
SMILESCSc1nc2ccc(NC(=O)CC[C@H]3Cc4ccccc4NC3=O)cc2s1
InChIInChI=1S/C20H19N3O2S2/c1-26-20-23-16-8-7-14(11-17(16)27-20)21-18(24)9-6-13-10-12-4-2-3-5-15(12)22-19(13)25/h2-5,7-8,11,13H,6,9-10H2,1H3,(H,21,24)(H,22,25)/t13-/m0/s1
InChIKeyOXMAOCMBEMLTDE-ZDUSSCGKSA-N
MW397.53 g/mol
LogP4.55
Rot. Bonds5

About N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide (PubChem CID 26262465) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
PubChem CID26262465
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
SMILESCSc1nc2ccc(NC(=O)CC[C@H]3Cc4ccccc4NC3=O)cc2s1
InChIInChI=1S/C20H19N3O2S2/c1-26-20-23-16-8-7-14(11-17(16)27-20)21-18(24)9-6-13-10-12-4-2-3-5-15(12)22-19(13)25/h2-5,7-8,11,13H,6,9-10H2,1H3,(H,21,24)(H,22,25)/t13-/m0/s1
InChIKeyOXMAOCMBEMLTDE-ZDUSSCGKSA-N
XLogP4.55
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide?
The IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide (CID 26262465) is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide.
What is the SMILES notation for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide?
The canonical SMILES for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide is CSc1nc2ccc(NC(=O)CC[C@H]3Cc4ccccc4NC3=O)cc2s1.
What is the InChIKey of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide?
The InChIKey is OXMAOCMBEMLTDE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-26-20-23-16-8-7-14(11-17(16)27-20)21-18(24)9-6-13-10-12-4-2-3-5-15(12)22-19(13)25/h2-5,7-8,11,13H,6,9-10H2,1H3,(H,21,24)(H,22,25)/t13-/m0/s1.
What are the key properties of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide?
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide has a molecular weight of 397.53 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide is sourced from PubChem (CID 26262465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).