(E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide

C28H26BrN3O3S — CID 98095649

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 98095649) has the molecular formula C28H26BrN3O3S and a molecular weight of 564.51 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 98095649
• Molecular Formula: C28H26BrN3O3S
• Molecular Weight: 564.51 g/mol
• Exact Mass: 563.09
• IUPAC Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4cc(Br)ccc4OC)c3)nc2c1
• InChI: InChI=1S/C28H26BrN3O3S/c1-4-17(2)18-8-11-25-23(16-18)31-27(35-25)20-6-5-7-22(15-20)30-28(36)32-26(33)13-9-19-14-21(29)10-12-24(19)34-3/h5-17H,4H2,1-3H3,(H2,30,32,33,36)/b13-9+/t17-/m0/s1
• InChIKey: FCTCNDOOWYCENG-VEMDQMBVSA-N
• XLogP: 7.31
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide (CID 98095649) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide?

The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide is CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4cc(Br)ccc4OC)c3)nc2c1.

What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide?

The InChIKey is FCTCNDOOWYCENG-VEMDQMBVSA-N. The full InChI is InChI=1S/C28H26BrN3O3S/c1-4-17(2)18-8-11-25-23(16-18)31-27(35-25)20-6-5-7-22(15-20)30-28(36)32-26(33)13-9-19-14-21(29)10-12-24(19)34-3/h5-17H,4H2,1-3H3,(H2,30,32,33,36)/b13-9+/t17-/m0/s1.

What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide?

(E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 564.51 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 98095649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).