3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C33H32N4O5S2 — CID 22092875

IUPAC3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(Cc2ccc(-c3cccc(NC(=O)Nc4nc5ccc(C)cc5s4)c3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C33H32N4O5S2/c1-19-8-13-27-29(16-19)43-33(35-27)36-32(40)34-26-7-5-6-25(18-26)24-11-9-23(10-12-24)17-28(31(38)39)37-44(41,42)30-21(3)14-20(2)15-22(30)4/h5-16,18,28,37H,17H2,1-4H3,(H,38,39)(H2,34,35,36,40)
InChIKeySBHNKWAUEDLYKD-UHFFFAOYSA-N
MW628.78 g/mol
LogP6.82
Rot. Bonds9

About 3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 22092875) has the molecular formula C33H32N4O5S2 and a molecular weight of 628.78 g/mol. Its IUPAC name is 3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID22092875
Molecular FormulaC33H32N4O5S2
Molecular Weight628.78 g/mol
Exact Mass628.18
IUPAC Name3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(Cc2ccc(-c3cccc(NC(=O)Nc4nc5ccc(C)cc5s4)c3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C33H32N4O5S2/c1-19-8-13-27-29(16-19)43-33(35-27)36-32(40)34-26-7-5-6-25(18-26)24-11-9-23(10-12-24)17-28(31(38)39)37-44(41,42)30-21(3)14-20(2)15-22(30)4/h5-16,18,28,37H,17H2,1-4H3,(H,38,39)(H2,34,35,36,40)
InChIKeySBHNKWAUEDLYKD-UHFFFAOYSA-N
XLogP6.82
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 59901393
(2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 59876674
3-[4-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 21043146
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 59901385
(2S)-3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 24779699
(2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid
CID 59876643
1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 29277539
(2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61182256
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
CID 24970910
2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 22092793
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 22092875) is 3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(Cc2ccc(-c3cccc(NC(=O)Nc4nc5ccc(C)cc5s4)c3)cc2)C(=O)O)c(C)c1.
What is the InChIKey of 3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is SBHNKWAUEDLYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O5S2/c1-19-8-13-27-29(16-19)43-33(35-27)36-32(40)34-26-7-5-6-25(18-26)24-11-9-23(10-12-24)17-28(31(38)39)37-44(41,42)30-21(3)14-20(2)15-22(30)4/h5-16,18,28,37H,17H2,1-4H3,(H,38,39)(H2,34,35,36,40).
What are the key properties of 3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 628.78 g/mol, XLogP of 6.82, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 22092875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).