2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid

C21H16ClNO4S — CID 91212836

IUPAC2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc(SCc2ccccc2Cl)o1)NC(=O)c1ccccc1
InChIInChI=1S/C21H16ClNO4S/c22-17-9-5-4-8-15(17)13-28-19-11-10-16(27-19)12-18(21(25)26)23-20(24)14-6-2-1-3-7-14/h1-12H,13H2,(H,23,24)(H,25,26)
InChIKeyYWLYGROPLCHPJB-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.08
Rot. Bonds7

About 2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid

2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid (PubChem CID 91212836) has the molecular formula C21H16ClNO4S and a molecular weight of 413.88 g/mol. Its IUPAC name is 2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid
PubChem CID91212836
Molecular FormulaC21H16ClNO4S
Molecular Weight413.88 g/mol
Exact Mass413.05
IUPAC Name2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc(SCc2ccccc2Cl)o1)NC(=O)c1ccccc1
InChIInChI=1S/C21H16ClNO4S/c22-17-9-5-4-8-15(17)13-28-19-11-10-16(27-19)12-18(21(25)26)23-20(24)14-6-2-1-3-7-14/h1-12H,13H2,(H,23,24)(H,25,26)
InChIKeyYWLYGROPLCHPJB-UHFFFAOYSA-N
XLogP5.08
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-[5-(1,3-benzoxazol-2-ylsulfanyl)furan-2-yl]-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 19057054
2-benzamido-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768923
(Z)-2-benzamido-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enoic acid
CID 58631623
2-[(3-aminobenzoyl)amino]-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid
CID 76823927
(Z)-2-benzamido-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoic acid
CID 6480681
(E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid
CID 22148102
2-benzamido-3-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enoic acid
CID 4768953
2-benzamido-3-[5-(4-propylphenyl)furan-2-yl]prop-2-enoic acid
CID 74063736
(E)-2-[(3-hydroxybenzoyl)amino]-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 22148090
(E)-2-benzamidobut-2-enoic acid
CID 15472529
(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid
CID 6209843
(E)-2-benzamido-3-[4-(2-chlorophenyl)phenyl]prop-2-enoic acid
CID 22148158

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid?
The IUPAC name of 2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid (CID 91212836) is 2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid is O=C(O)C(=Cc1ccc(SCc2ccccc2Cl)o1)NC(=O)c1ccccc1.
What is the InChIKey of 2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid?
The InChIKey is YWLYGROPLCHPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4S/c22-17-9-5-4-8-15(17)13-28-19-11-10-16(27-19)12-18(21(25)26)23-20(24)14-6-2-1-3-7-14/h1-12H,13H2,(H,23,24)(H,25,26).
What are the key properties of 2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid?
2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid has a molecular weight of 413.88 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[5-[(2-chlorophenyl)methylsulfanyl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 91212836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).