N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide

C28H21ClN4O5S — CID 17314382

About N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 17314382) has the molecular formula C28H21ClN4O5S and a molecular weight of 561.02 g/mol. Its IUPAC name is N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 17314382
• Molecular Formula: C28H21ClN4O5S
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.09
• IUPAC Name: N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
• SMILES: CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)nc2c1
• InChI: InChI=1S/C28H21ClN4O5S/c1-15(2)16-8-10-24-21(13-16)30-27(38-24)17-7-9-19(29)20(14-17)31-28(39)32-26(34)25-12-11-23(37-25)18-5-3-4-6-22(18)33(35)36/h3-15H,1-2H3,(H2,31,32,34,39)
• InChIKey: AVIVKGVYSOXTSZ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 123.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	7.57
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-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 17314382) is N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)nc2c1.

What is the InChIKey of N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The InChIKey is AVIVKGVYSOXTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O5S/c1-15(2)16-8-10-24-21(13-16)30-27(38-24)17-7-9-19(29)20(14-17)31-28(39)32-26(34)25-12-11-23(37-25)18-5-3-4-6-22(18)33(35)36/h3-15H,1-2H3,(H2,31,32,34,39).

What are the key properties of N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?

N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 561.02 g/mol, XLogP of 7.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17314382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).