1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea

C21H19ClN6O3S — CID 43819310

About 1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea

1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea (PubChem CID 43819310) has the molecular formula C21H19ClN6O3S and a molecular weight of 470.94 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea
• PubChem CID: 43819310
• Molecular Formula: C21H19ClN6O3S
• Molecular Weight: 470.94 g/mol
• Exact Mass: 470.09
• IUPAC Name: 1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea
• SMILES: O=C(Nc1ccccc1Cl)Nc1snnc1C(=O)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C21H19ClN6O3S/c22-14-4-1-2-5-15(14)23-21(31)24-19-18(25-26-32-19)20(30)27-9-12-8-13(11-27)16-6-3-7-17(29)28(16)10-12/h1-7,12-13H,8-11H2,(H2,23,24,31)
• InChIKey: LZGUWMHCMFYVLL-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.94
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea?

The IUPAC name of 1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea (CID 43819310) is 1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea.

What is the SMILES notation for 1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea?

The canonical SMILES for 1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea is O=C(Nc1ccccc1Cl)Nc1snnc1C(=O)N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of 1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea?

The InChIKey is LZGUWMHCMFYVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3S/c22-14-4-1-2-5-15(14)23-21(31)24-19-18(25-26-32-19)20(30)27-9-12-8-13(11-27)16-6-3-7-17(29)28(16)10-12/h1-7,12-13H,8-11H2,(H2,23,24,31).

What are the key properties of 1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea?

1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea has a molecular weight of 470.94 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-3-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)thiadiazol-5-yl]urea is sourced from PubChem (CID 43819310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).