5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole

C21H19N3O2S2 — CID 58241458

IUPAC5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole
SMILES[C-]#[N+]c1ccc2c(c1)C[C@H](CS(=O)(=O)c1ccccc1)CN2Cc1cncs1
InChIInChI=1S/C21H19N3O2S2/c1-22-18-7-8-21-17(10-18)9-16(12-24(21)13-19-11-23-15-27-19)14-28(25,26)20-5-3-2-4-6-20/h2-8,10-11,15-16H,9,12-14H2/t16-/m0/s1
InChIKeyLNYIRMPHZGHYSM-INIZCTEOSA-N
MW409.54 g/mol
LogP4.35
Rot. Bonds5

About 5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole

5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole (PubChem CID 58241458) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole
PubChem CID58241458
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole
SMILES[C-]#[N+]c1ccc2c(c1)C[C@H](CS(=O)(=O)c1ccccc1)CN2Cc1cncs1
InChIInChI=1S/C21H19N3O2S2/c1-22-18-7-8-21-17(10-18)9-16(12-24(21)13-19-11-23-15-27-19)14-28(25,26)20-5-3-2-4-6-20/h2-8,10-11,15-16H,9,12-14H2/t16-/m0/s1
InChIKeyLNYIRMPHZGHYSM-INIZCTEOSA-N
XLogP4.35
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole (CID 58241458) is 5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole is [C-]#[N+]c1ccc2c(c1)C[C@H](CS(=O)(=O)c1ccccc1)CN2Cc1cncs1.
What is the InChIKey of 5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole?
The InChIKey is LNYIRMPHZGHYSM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-22-18-7-8-21-17(10-18)9-16(12-24(21)13-19-11-23-15-27-19)14-28(25,26)20-5-3-2-4-6-20/h2-8,10-11,15-16H,9,12-14H2/t16-/m0/s1.
What are the key properties of 5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole?
5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole has a molecular weight of 409.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-(benzenesulfonylmethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 58241458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).