2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid

C28H26F2N4O4S — CID 25173526

IUPAC2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid
SMILESC[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(-c2cn3c4c(sc3n2)CC(CC(=O)O)CC4)cc1
InChIInChI=1S/C28H26F2N4O4S/c1-15(31-25(35)11-17-8-19(29)13-20(30)9-17)27(38)32-21-5-3-18(4-6-21)22-14-34-23-7-2-16(12-26(36)37)10-24(23)39-28(34)33-22/h3-6,8-9,13-16H,2,7,10-12H2,1H3,(H,31,35)(H,32,38)(H,36,37)/t15-,16?/m1/s1
InChIKeyCJJOVFHKXKWIDU-AAFJCEBUSA-N
MW552.60 g/mol
LogP4.61
Rot. Bonds8

About 2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid

2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid (PubChem CID 25173526) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is 2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid
PubChem CID25173526
Molecular FormulaC28H26F2N4O4S
Molecular Weight552.60 g/mol
Exact Mass552.16
IUPAC Name2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid
SMILESC[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(-c2cn3c4c(sc3n2)CC(CC(=O)O)CC4)cc1
InChIInChI=1S/C28H26F2N4O4S/c1-15(31-25(35)11-17-8-19(29)13-20(30)9-17)27(38)32-21-5-3-18(4-6-21)22-14-34-23-7-2-16(12-26(36)37)10-24(23)39-28(34)33-22/h3-6,8-9,13-16H,2,7,10-12H2,1H3,(H,31,35)(H,32,38)(H,36,37)/t15-,16?/m1/s1
InChIKeyCJJOVFHKXKWIDU-AAFJCEBUSA-N
XLogP4.61
TPSA112.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid (CID 25173526) is 2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid is C[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(-c2cn3c4c(sc3n2)CC(CC(=O)O)CC4)cc1.
What is the InChIKey of 2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid?
The InChIKey is CJJOVFHKXKWIDU-AAFJCEBUSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c1-15(31-25(35)11-17-8-19(29)13-20(30)9-17)27(38)32-21-5-3-18(4-6-21)22-14-34-23-7-2-16(12-26(36)37)10-24(23)39-28(34)33-22/h3-6,8-9,13-16H,2,7,10-12H2,1H3,(H,31,35)(H,32,38)(H,36,37)/t15-,16?/m1/s1.
What are the key properties of 2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid?
2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid has a molecular weight of 552.60 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]phenyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 25173526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).