1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea

C20H21N7O6S2 — CID 159844200

About 1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea

1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea (PubChem CID 159844200) has the molecular formula C20H21N7O6S2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea
• PubChem CID: 159844200
• Molecular Formula: C20H21N7O6S2
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.10
• IUPAC Name: 1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea
• SMILES: CCNC(=O)Nc1nc2ccc([N+](=O)[O-])c(O)c2s1.CCNC(=O)Nc1nc2cccc(O)c2s1
• InChI: InChI=1S/C10H10N4O4S.C10H11N3O2S/c1-2-11-9(16)13-10-12-5-3-4-6(14(17)18)7(15)8(5)19-10;1-2-11-9(15)13-10-12-6-4-3-5-7(14)8(6)16-10/h3-4,15H,2H2,1H3,(H2,11,12,13,16);3-5,14H,2H2,1H3,(H2,11,12,13,15)
• InChIKey: NPBVCCUXZMSFPZ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 191.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea?

The IUPAC name of 1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea (CID 159844200) is 1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea.

What is the SMILES notation for 1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea?

The canonical SMILES for 1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea is CCNC(=O)Nc1nc2ccc([N+](=O)[O-])c(O)c2s1.CCNC(=O)Nc1nc2cccc(O)c2s1.

What is the InChIKey of 1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea?

The InChIKey is NPBVCCUXZMSFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S.C10H11N3O2S/c1-2-11-9(16)13-10-12-5-3-4-6(14(17)18)7(15)8(5)19-10;1-2-11-9(15)13-10-12-6-4-3-5-7(14)8(6)16-10/h3-4,15H,2H2,1H3,(H2,11,12,13,16);3-5,14H,2H2,1H3,(H2,11,12,13,15).

What are the key properties of 1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea?

1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea has a molecular weight of 519.57 g/mol, XLogP of 4.19, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 159844200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).