(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide

C32H24F2N4O2S — CID 51039003

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide
SMILESO=C(Cc1cc(F)cc(F)c1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C32H24F2N4O2S/c33-23-14-21(15-24(34)18-23)17-30(39)36-26(16-20-6-2-1-3-7-20)31(40)35-25-12-10-22(11-13-25)27-19-38-28-8-4-5-9-29(28)41-32(38)37-27/h1-15,18-19,26H,16-17H2,(H,35,40)(H,36,39)/t26-/m0/s1
InChIKeyKPKMTEIKWRVAML-SANMLTNESA-N
MW566.63 g/mol
LogP6.40
Rot. Bonds8

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide (PubChem CID 51039003) has the molecular formula C32H24F2N4O2S and a molecular weight of 566.63 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide
PubChem CID51039003
Molecular FormulaC32H24F2N4O2S
Molecular Weight566.63 g/mol
Exact Mass566.16
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide
SMILESO=C(Cc1cc(F)cc(F)c1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C32H24F2N4O2S/c33-23-14-21(15-24(34)18-23)17-30(39)36-26(16-20-6-2-1-3-7-20)31(40)35-25-12-10-22(11-13-25)27-19-38-28-8-4-5-9-29(28)41-32(38)37-27/h1-15,18-19,26H,16-17H2,(H,35,40)(H,36,39)/t26-/m0/s1
InChIKeyKPKMTEIKWRVAML-SANMLTNESA-N
XLogP6.40
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide (CID 51039003) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide is O=C(Cc1cc(F)cc(F)c1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide?
The InChIKey is KPKMTEIKWRVAML-SANMLTNESA-N. The full InChI is InChI=1S/C32H24F2N4O2S/c33-23-14-21(15-24(34)18-23)17-30(39)36-26(16-20-6-2-1-3-7-20)31(40)35-25-12-10-22(11-13-25)27-19-38-28-8-4-5-9-29(28)41-32(38)37-27/h1-15,18-19,26H,16-17H2,(H,35,40)(H,36,39)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide has a molecular weight of 566.63 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 51039003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).