1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(5-nitrothiophen-2-yl)methylideneamino]urea

C16H11Cl2N5O4S — CID 2743056

About 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(5-nitrothiophen-2-yl)methylideneamino]urea

1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(5-nitrothiophen-2-yl)methylideneamino]urea (PubChem CID 2743056) has the molecular formula C16H11Cl2N5O4S and a molecular weight of 440.27 g/mol. Its IUPAC name is 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(5-nitrothiophen-2-yl)methylideneamino]urea.

Molecular Properties

• Compound Name: 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(5-nitrothiophen-2-yl)methylideneamino]urea
• PubChem CID: 2743056
• Molecular Formula: C16H11Cl2N5O4S
• Molecular Weight: 440.27 g/mol
• Exact Mass: 438.99
• IUPAC Name: 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(5-nitrothiophen-2-yl)methylideneamino]urea
• SMILES: Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NN=Cc1ccc([N+](=O)[O-])s1
• InChI: InChI=1S/C16H11Cl2N5O4S/c1-8-14(15(22-27-8)13-10(17)3-2-4-11(13)18)20-16(24)21-19-7-9-5-6-12(28-9)23(25)26/h2-7H,1H3,(H2,20,21,24)
• InChIKey: SXOPTJPEOLYNCD-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 122.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.27
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(5-nitrothiophen-2-yl)methylideneamino]urea?

The IUPAC name of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(5-nitrothiophen-2-yl)methylideneamino]urea (CID 2743056) is 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(5-nitrothiophen-2-yl)methylideneamino]urea.

What is the SMILES notation for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(5-nitrothiophen-2-yl)methylideneamino]urea?

The canonical SMILES for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(5-nitrothiophen-2-yl)methylideneamino]urea is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NN=Cc1ccc([N+](=O)[O-])s1.

What is the InChIKey of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(5-nitrothiophen-2-yl)methylideneamino]urea?

The InChIKey is SXOPTJPEOLYNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5O4S/c1-8-14(15(22-27-8)13-10(17)3-2-4-11(13)18)20-16(24)21-19-7-9-5-6-12(28-9)23(25)26/h2-7H,1H3,(H2,20,21,24).

What are the key properties of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(5-nitrothiophen-2-yl)methylideneamino]urea?

1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(5-nitrothiophen-2-yl)methylideneamino]urea has a molecular weight of 440.27 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(5-nitrothiophen-2-yl)methylideneamino]urea is sourced from PubChem (CID 2743056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).