(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate

C19H23N3O5S — CID 135872857

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate (PubChem CID 135872857) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate
• PubChem CID: 135872857
• Molecular Formula: C19H23N3O5S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.14
• IUPAC Name: (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate
• SMILES: Cc1noc(C)c1COC(=O)[C@@H](CC(C)C)/N=C1\NS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C19H23N3O5S/c1-11(2)9-16(19(23)26-10-15-12(3)21-27-13(15)4)20-18-14-7-5-6-8-17(14)28(24,25)22-18/h5-8,11,16H,9-10H2,1-4H3,(H,20,22)/t16-/m1/s1
• InChIKey: VBEVCROSVBLVNB-MRXNPFEDSA-N
• XLogP: 2.49
• TPSA: 110.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate?

The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate (CID 135872857) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate.

What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate?

The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate is Cc1noc(C)c1COC(=O)[C@@H](CC(C)C)/N=C1\NS(=O)(=O)c2ccccc21.

What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate?

The InChIKey is VBEVCROSVBLVNB-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-11(2)9-16(19(23)26-10-15-12(3)21-27-13(15)4)20-18-14-7-5-6-8-17(14)28(24,25)22-18/h5-8,11,16H,9-10H2,1-4H3,(H,20,22)/t16-/m1/s1.

What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate?

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate has a molecular weight of 405.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate is sourced from PubChem (CID 135872857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).