N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C26H21Cl2N5O4S — CID 17315208

About N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17315208) has the molecular formula C26H21Cl2N5O4S and a molecular weight of 570.46 g/mol. Its IUPAC name is N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 17315208
• Molecular Formula: C26H21Cl2N5O4S
• Molecular Weight: 570.46 g/mol
• Exact Mass: 569.07
• IUPAC Name: N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=S)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H21Cl2N5O4S/c1-14-4-5-16(25-29-20-13-17(27)12-18(28)23(20)37-25)10-19(14)30-26(38)31-24(34)15-6-7-21(22(11-15)33(35)36)32-8-2-3-9-32/h4-7,10-13H,2-3,8-9H2,1H3,(H2,30,31,34,38)
• InChIKey: GDODRUJQNSDTMA-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 113.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.46
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17315208) is N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=S)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The InChIKey is GDODRUJQNSDTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N5O4S/c1-14-4-5-16(25-29-20-13-17(27)12-18(28)23(20)37-25)10-19(14)30-26(38)31-24(34)15-6-7-21(22(11-15)33(35)36)32-8-2-3-9-32/h4-7,10-13H,2-3,8-9H2,1H3,(H2,30,31,34,38).

What are the key properties of N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 570.46 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17315208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).