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

C23H25N3O3S — CID 139681269

IUPAC2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)Nc1cccc(/C=C/c2nc3ccccc3s2)c1)C(=O)O
InChIInChI=1S/C23H25N3O3S/c1-3-23(4-2,21(27)28)15-24-22(29)25-17-9-7-8-16(14-17)12-13-20-26-18-10-5-6-11-19(18)30-20/h5-14H,3-4,15H2,1-2H3,(H,27,28)(H2,24,25,29)/b13-12+
InChIKeyDNYLCQVJFVIGKF-OUKQBFOZSA-N
MW423.54 g/mol
LogP5.48
Rot. Bonds8

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

2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid (PubChem CID 139681269) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid
PubChem CID139681269
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)Nc1cccc(/C=C/c2nc3ccccc3s2)c1)C(=O)O
InChIInChI=1S/C23H25N3O3S/c1-3-23(4-2,21(27)28)15-24-22(29)25-17-9-7-8-16(14-17)12-13-20-26-18-10-5-6-11-19(18)30-20/h5-14H,3-4,15H2,1-2H3,(H,27,28)(H2,24,25,29)/b13-12+
InChIKeyDNYLCQVJFVIGKF-OUKQBFOZSA-N
XLogP5.48
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 139681270
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
2-[2-(3-ethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 75890376
2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430785
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
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
2-ethyl-2-[[(4-fluoro-3-methylphenyl)carbamoylamino]methyl]butanoic acid
CID 115431128
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 55671490
3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline
CID 54098537
3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid
CID 54069812

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid (CID 139681269) is 2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)Nc1cccc(/C=C/c2nc3ccccc3s2)c1)C(=O)O.
What is the InChIKey of 2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is DNYLCQVJFVIGKF-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-3-23(4-2,21(27)28)15-24-22(29)25-17-9-7-8-16(14-17)12-13-20-26-18-10-5-6-11-19(18)30-20/h5-14H,3-4,15H2,1-2H3,(H,27,28)(H2,24,25,29)/b13-12+.
What are the key properties of 2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid?
2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 423.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 139681269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).