3-[[4-[[1-[4-(1,3-benzothiazol-2-yl)phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]prop-2-enoic acid

C28H27N3O4S — CID 146224389

About 3-[[4-[[1-[4-(1,3-benzothiazol-2-yl)phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]prop-2-enoic acid

3-[[4-[[1-[4-(1,3-benzothiazol-2-yl)phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]prop-2-enoic acid (PubChem CID 146224389) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-[[4-[[1-[4-(1,3-benzothiazol-2-yl)phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[1-[4-(1,3-benzothiazol-2-yl)phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]prop-2-enoic acid
• PubChem CID: 146224389
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: 3-[[4-[[1-[4-(1,3-benzothiazol-2-yl)phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]prop-2-enoic acid
• SMILES: CC(C)C(COc1ccc(-c2nc3ccccc3s2)cc1)Nc1ccc(C(=O)NC=CC(=O)O)cc1
• InChI: InChI=1S/C28H27N3O4S/c1-18(2)24(30-21-11-7-19(8-12-21)27(34)29-16-15-26(32)33)17-35-22-13-9-20(10-14-22)28-31-23-5-3-4-6-25(23)36-28/h3-16,18,24,30H,17H2,1-2H3,(H,29,34)(H,32,33)
• InChIKey: SVKUBIVYYYTQGV-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-[4-(1,3-benzothiazol-2-yl)phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]prop-2-enoic acid?

The IUPAC name of 3-[[4-[[1-[4-(1,3-benzothiazol-2-yl)phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]prop-2-enoic acid (CID 146224389) is 3-[[4-[[1-[4-(1,3-benzothiazol-2-yl)phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]prop-2-enoic acid.

What is the SMILES notation for 3-[[4-[[1-[4-(1,3-benzothiazol-2-yl)phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]prop-2-enoic acid?

The canonical SMILES for 3-[[4-[[1-[4-(1,3-benzothiazol-2-yl)phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]prop-2-enoic acid is CC(C)C(COc1ccc(-c2nc3ccccc3s2)cc1)Nc1ccc(C(=O)NC=CC(=O)O)cc1.

What is the InChIKey of 3-[[4-[[1-[4-(1,3-benzothiazol-2-yl)phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]prop-2-enoic acid?

The InChIKey is SVKUBIVYYYTQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-18(2)24(30-21-11-7-19(8-12-21)27(34)29-16-15-26(32)33)17-35-22-13-9-20(10-14-22)28-31-23-5-3-4-6-25(23)36-28/h3-16,18,24,30H,17H2,1-2H3,(H,29,34)(H,32,33).

What are the key properties of 3-[[4-[[1-[4-(1,3-benzothiazol-2-yl)phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]prop-2-enoic acid?

3-[[4-[[1-[4-(1,3-benzothiazol-2-yl)phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]prop-2-enoic acid has a molecular weight of 501.61 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[1-[4-(1,3-benzothiazol-2-yl)phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]prop-2-enoic acid is sourced from PubChem (CID 146224389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).