2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid

C21H14Cl2N2O4S — CID 17103608

IUPAC2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
SMILESO=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H14Cl2N2O4S/c22-15-6-3-5-14(19(15)23)17-10-8-12(29-17)9-11-18(26)25-21(30)24-16-7-2-1-4-13(16)20(27)28/h1-11H,(H,27,28)(H2,24,25,26,30)/b11-9+
InChIKeyLGBNTHZCWFKWHS-PKNBQFBNSA-N
MW461.33 g/mol
LogP5.48
Rot. Bonds5

About 2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid

2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid (PubChem CID 17103608) has the molecular formula C21H14Cl2N2O4S and a molecular weight of 461.33 g/mol. Its IUPAC name is 2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
PubChem CID17103608
Molecular FormulaC21H14Cl2N2O4S
Molecular Weight461.33 g/mol
Exact Mass460.01
IUPAC Name2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
SMILESO=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H14Cl2N2O4S/c22-15-6-3-5-14(19(15)23)17-10-8-12(29-17)9-11-18(26)25-21(30)24-16-7-2-1-4-13(16)20(27)28/h1-11H,(H,27,28)(H2,24,25,26,30)/b11-9+
InChIKeyLGBNTHZCWFKWHS-PKNBQFBNSA-N
XLogP5.48
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.33
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 3996402
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4531416
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
CID 3349871
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17113915
(E)-N-carbamothioyl-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 132591100
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 3646960
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide
CID 5217579
N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 4264015
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide
CID 3681523
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-(dimethylamino)phenyl]carbamothioyl]prop-2-enamide
CID 3910951
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide
CID 17103606
N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]-2-methylphenyl]benzamide
CID 5240097

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid?
The IUPAC name of 2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid (CID 17103608) is 2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid is O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid?
The InChIKey is LGBNTHZCWFKWHS-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4S/c22-15-6-3-5-14(19(15)23)17-10-8-12(29-17)9-11-18(26)25-21(30)24-16-7-2-1-4-13(16)20(27)28/h1-11H,(H,27,28)(H2,24,25,26,30)/b11-9+.
What are the key properties of 2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid?
2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid has a molecular weight of 461.33 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 17103608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).