(4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate

C31H23F3N4O5S — CID 25151131

About (4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate

(4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 25151131) has the molecular formula C31H23F3N4O5S and a molecular weight of 620.61 g/mol. Its IUPAC name is (4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate
• PubChem CID: 25151131
• Molecular Formula: C31H23F3N4O5S
• Molecular Weight: 620.61 g/mol
• Exact Mass: 620.13
• IUPAC Name: (4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate
• SMILES: COc1ccc(OC(=O)Nc2nc3ccc(C(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)cc3s2)cc1
• InChI: InChI=1S/C31H23F3N4O5S/c1-17-6-8-21(35-27(39)18-4-3-5-20(14-18)31(32,33)34)16-25(17)36-28(40)19-7-13-24-26(15-19)44-29(37-24)38-30(41)43-23-11-9-22(42-2)10-12-23/h3-16H,1-2H3,(H,35,39)(H,36,40)(H,37,38,41)
• InChIKey: QUNZJWKYGZEDLH-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.61
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate?

The IUPAC name of (4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate (CID 25151131) is (4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate.

What is the SMILES notation for (4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate?

The canonical SMILES for (4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate is COc1ccc(OC(=O)Nc2nc3ccc(C(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)cc3s2)cc1.

What is the InChIKey of (4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate?

The InChIKey is QUNZJWKYGZEDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O5S/c1-17-6-8-21(35-27(39)18-4-3-5-20(14-18)31(32,33)34)16-25(17)36-28(40)19-7-13-24-26(15-19)44-29(37-24)38-30(41)43-23-11-9-22(42-2)10-12-23/h3-16H,1-2H3,(H,35,39)(H,36,40)(H,37,38,41).

What are the key properties of (4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate?

(4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 620.61 g/mol, XLogP of 7.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl) N-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 25151131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).