(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide

C20H13Cl2N3O2S — CID 17368080

IUPAC(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide
SMILESCc1ccc2nsnc2c1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C20H13Cl2N3O2S/c1-11-2-7-16-20(25-28-24-16)19(11)23-18(26)9-5-13-4-8-17(27-13)14-6-3-12(21)10-15(14)22/h2-10H,1H3,(H,23,26)/b9-5+
InChIKeyOEWQNUDFMDYLDR-WEVVVXLNSA-N
MW430.32 g/mol
LogP6.22
Rot. Bonds4

About (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide (PubChem CID 17368080) has the molecular formula C20H13Cl2N3O2S and a molecular weight of 430.32 g/mol. Its IUPAC name is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide
PubChem CID17368080
Molecular FormulaC20H13Cl2N3O2S
Molecular Weight430.32 g/mol
Exact Mass429.01
IUPAC Name(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide
SMILESCc1ccc2nsnc2c1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C20H13Cl2N3O2S/c1-11-2-7-16-20(25-28-24-16)19(11)23-18(26)9-5-13-4-8-17(27-13)14-6-3-12(21)10-15(14)22/h2-10H,1H3,(H,23,26)/b9-5+
InChIKeyOEWQNUDFMDYLDR-WEVVVXLNSA-N
XLogP6.22
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.32
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[5-(2,4-dichlorophenyl)furan-2-yl]but-3-en-2-one
CID 50884913
N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]benzamide
CID 17117580
3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28686262
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-pyridin-3-ylprop-2-enamide
CID 1363916
3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-pyridin-3-ylprop-2-enamide
CID 1363914
(E)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318879
3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 3275053
(E)-N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17316291
3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 5014101
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 6247958
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 17317013
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,4-dichlorophenyl)prop-2-enamide
CID 19631584

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide (CID 17368080) is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide is Cc1ccc2nsnc2c1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide?
The InChIKey is OEWQNUDFMDYLDR-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H13Cl2N3O2S/c1-11-2-7-16-20(25-28-24-16)19(11)23-18(26)9-5-13-4-8-17(27-13)14-6-3-12(21)10-15(14)22/h2-10H,1H3,(H,23,26)/b9-5+.
What are the key properties of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide?
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide has a molecular weight of 430.32 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 17368080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).