N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide

C30H26ClN3O3S — CID 124542246

About N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide (PubChem CID 124542246) has the molecular formula C30H26ClN3O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
• PubChem CID: 124542246
• Molecular Formula: C30H26ClN3O3S
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.14
• IUPAC Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3)nc2c1
• InChI: InChI=1S/C30H26ClN3O3S/c1-4-17(2)20-9-12-26-24(16-20)33-29(37-26)19-7-10-22(11-8-19)32-30(38)34-28(35)27-14-13-25(36-27)21-6-5-18(3)23(31)15-21/h5-17H,4H2,1-3H3,(H2,32,34,35,38)/t17-/m0/s1
• InChIKey: FHCHZMPFWDMWFL-KRWDZBQOSA-N
• XLogP: 8.36
• TPSA: 80.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?

The IUPAC name of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide (CID 124542246) is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?

The canonical SMILES for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide is CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3)nc2c1.

What is the InChIKey of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?

The InChIKey is FHCHZMPFWDMWFL-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H26ClN3O3S/c1-4-17(2)20-9-12-26-24(16-20)33-29(37-26)19-7-10-22(11-8-19)32-30(38)34-28(35)27-14-13-25(36-27)21-6-5-18(3)23(31)15-21/h5-17H,4H2,1-3H3,(H2,32,34,35,38)/t17-/m0/s1.

What are the key properties of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide has a molecular weight of 544.08 g/mol, XLogP of 8.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 124542246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).