(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one

C24H27N3O3S — CID 135562844

About (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one

(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one (PubChem CID 135562844) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
• PubChem CID: 135562844
• Molecular Formula: C24H27N3O3S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.18
• IUPAC Name: (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
• SMILES: CC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CC=C(c2ccccc2)CC1
• InChI: InChI=1S/C24H27N3O3S/c1-3-17(2)22(25-23-20-11-7-8-12-21(20)31(29,30)26-23)24(28)27-15-13-19(14-16-27)18-9-5-4-6-10-18/h4-13,17,22H,3,14-16H2,1-2H3,(H,25,26)/t17-,22-/m0/s1
• InChIKey: VCDGJTOKICOREE-JTSKRJEESA-N
• XLogP: 3.46
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one?

The IUPAC name of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one (CID 135562844) is (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one.

What is the SMILES notation for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one?

The canonical SMILES for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one is CC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CC=C(c2ccccc2)CC1.

What is the InChIKey of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one?

The InChIKey is VCDGJTOKICOREE-JTSKRJEESA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-3-17(2)22(25-23-20-11-7-8-12-21(20)31(29,30)26-23)24(28)27-15-13-19(14-16-27)18-9-5-4-6-10-18/h4-13,17,22H,3,14-16H2,1-2H3,(H,25,26)/t17-,22-/m0/s1.

What are the key properties of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one?

(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one has a molecular weight of 437.57 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one is sourced from PubChem (CID 135562844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).