3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid

C21H21N3O3S — CID 139681270

IUPAC3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)Nc1cccc(/C=C/c2nc3ccccc3s2)c1)C(=O)O
InChIInChI=1S/C21H21N3O3S/c1-21(2,19(25)26)13-22-20(27)23-15-7-5-6-14(12-15)10-11-18-24-16-8-3-4-9-17(16)28-18/h3-12H,13H2,1-2H3,(H,25,26)(H2,22,23,27)/b11-10+
InChIKeyQXDILSKUHRALBA-ZHACJKMWSA-N
MW395.48 g/mol
LogP4.70
Rot. Bonds6

About 3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid

3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 139681270) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID139681270
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)Nc1cccc(/C=C/c2nc3ccccc3s2)c1)C(=O)O
InChIInChI=1S/C21H21N3O3S/c1-21(2,19(25)26)13-22-20(27)23-15-7-5-6-14(12-15)10-11-18-24-16-8-3-4-9-17(16)28-18/h3-12H,13H2,1-2H3,(H,25,26)(H2,22,23,27)/b11-10+
InChIKeyQXDILSKUHRALBA-ZHACJKMWSA-N
XLogP4.70
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid
CID 139681269
4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid
CID 67865819
4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid
CID 54330043
3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428993
2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 113308072
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline
CID 54098537
2-[2-(3-ethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 75890376
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde
CID 173352134
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid (CID 139681270) is 3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)Nc1cccc(/C=C/c2nc3ccccc3s2)c1)C(=O)O.
What is the InChIKey of 3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is QXDILSKUHRALBA-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-21(2,19(25)26)13-22-20(27)23-15-7-5-6-14(12-15)10-11-18-24-16-8-3-4-9-17(16)28-18/h3-12H,13H2,1-2H3,(H,25,26)(H2,22,23,27)/b11-10+.
What are the key properties of 3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid?
3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 395.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 139681270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).