3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea

C15H21N3O3S2 — CID 15005970

About 3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea

3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea (PubChem CID 15005970) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea
• PubChem CID: 15005970
• Molecular Formula: C15H21N3O3S2
• Molecular Weight: 355.49 g/mol
• Exact Mass: 355.10
• IUPAC Name: 3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea
• SMILES: CCOc1ccc2nc(SCCNC(=O)N(O)C(C)C)sc2c1
• InChI: InChI=1S/C15H21N3O3S2/c1-4-21-11-5-6-12-13(9-11)23-15(17-12)22-8-7-16-14(19)18(20)10(2)3/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,16,19)
• InChIKey: URUCGGAWDMUALV-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea?

The IUPAC name of 3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea (CID 15005970) is 3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea.

What is the SMILES notation for 3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea?

The canonical SMILES for 3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea is CCOc1ccc2nc(SCCNC(=O)N(O)C(C)C)sc2c1.

What is the InChIKey of 3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea?

The InChIKey is URUCGGAWDMUALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S2/c1-4-21-11-5-6-12-13(9-11)23-15(17-12)22-8-7-16-14(19)18(20)10(2)3/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,16,19).

What are the key properties of 3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea?

3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea has a molecular weight of 355.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea is sourced from PubChem (CID 15005970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).