(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid

C16H10Cl2N2O4S — CID 124658298

IUPAC(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nnc(S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)O)o1
InChIInChI=1S/C16H10Cl2N2O4S/c1-8-19-20-16(23-8)25-14(15(21)22)7-10-3-5-13(24-10)11-4-2-9(17)6-12(11)18/h2-7H,1H3,(H,21,22)/b14-7-
InChIKeyKYSUVTMOUZOKSY-AUWJEWJLSA-N
MW397.24 g/mol
LogP5.16
Rot. Bonds5

About (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid

(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid (PubChem CID 124658298) has the molecular formula C16H10Cl2N2O4S and a molecular weight of 397.24 g/mol. Its IUPAC name is (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
PubChem CID124658298
Molecular FormulaC16H10Cl2N2O4S
Molecular Weight397.24 g/mol
Exact Mass395.97
IUPAC Name(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nnc(S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)O)o1
InChIInChI=1S/C16H10Cl2N2O4S/c1-8-19-20-16(23-8)25-14(15(21)22)7-10-3-5-13(24-10)11-4-2-9(17)6-12(11)18/h2-7H,1H3,(H,21,22)/b14-7-
InChIKeyKYSUVTMOUZOKSY-AUWJEWJLSA-N
XLogP5.16
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.24
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 124658323
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706267
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid
CID 43839856
4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate
CID 8706622
(E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706273
dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate
CID 24780934
(E)-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706482
(E)-4-[5-(2,4-dichlorophenyl)furan-2-yl]but-3-en-2-one
CID 50884913
(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid
CID 8705837
4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate
CID 54716101
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 73164714
2-(2,4-dichlorophenyl)-5-(2-nitro-2-phenylethenyl)furan
CID 2911165

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid (CID 124658298) is (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid is Cc1nnc(S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)O)o1.
What is the InChIKey of (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is KYSUVTMOUZOKSY-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H10Cl2N2O4S/c1-8-19-20-16(23-8)25-14(15(21)22)7-10-3-5-13(24-10)11-4-2-9(17)6-12(11)18/h2-7H,1H3,(H,21,22)/b14-7-.
What are the key properties of (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 397.24 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 124658298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).