(E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide

C27H23Cl2N3O2S — CID 98095552

About (E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide

(E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 98095552) has the molecular formula C27H23Cl2N3O2S and a molecular weight of 524.47 g/mol. Its IUPAC name is (E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
• PubChem CID: 98095552
• Molecular Formula: C27H23Cl2N3O2S
• Molecular Weight: 524.47 g/mol
• Exact Mass: 523.09
• IUPAC Name: (E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)c3)nc2c1
• InChI: InChI=1S/C27H23Cl2N3O2S/c1-3-16(2)18-8-11-24-23(14-18)31-26(34-24)19-5-4-6-21(13-19)30-27(35)32-25(33)12-9-17-7-10-20(28)15-22(17)29/h4-16H,3H2,1-2H3,(H2,30,32,33,35)/b12-9+/t16-/m0/s1
• InChIKey: KKKBNZPXLJDKFD-YHVDPYDOSA-N
• XLogP: 7.84
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.47
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide (CID 98095552) is (E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide is CC[C@H](C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)c3)nc2c1.

What is the InChIKey of (E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?

The InChIKey is KKKBNZPXLJDKFD-YHVDPYDOSA-N. The full InChI is InChI=1S/C27H23Cl2N3O2S/c1-3-16(2)18-8-11-24-23(14-18)31-26(34-24)19-5-4-6-21(13-19)30-27(35)32-25(33)12-9-17-7-10-20(28)15-22(17)29/h4-16H,3H2,1-2H3,(H2,30,32,33,35)/b12-9+/t16-/m0/s1.

What are the key properties of (E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?

(E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 524.47 g/mol, XLogP of 7.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 98095552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).