(E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C15H9Cl2N3OS2 — CID 108766372

IUPAC(E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C15H9Cl2N3OS2/c16-10-5-3-9(8-11(10)17)4-6-13(21)18-15-20-19-14(23-15)12-2-1-7-22-12/h1-8H,(H,18,20,21)/b6-4+
InChIKeyZOXMFJOQTOAAQP-GQCTYLIASA-N
MW382.30 g/mol
LogP5.23
Rot. Bonds4

About (E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 108766372) has the molecular formula C15H9Cl2N3OS2 and a molecular weight of 382.30 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID108766372
Molecular FormulaC15H9Cl2N3OS2
Molecular Weight382.30 g/mol
Exact Mass380.96
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C15H9Cl2N3OS2/c16-10-5-3-9(8-11(10)17)4-6-13(21)18-15-20-19-14(23-15)12-2-1-7-22-12/h1-8H,(H,18,20,21)/b6-4+
InChIKeyZOXMFJOQTOAAQP-GQCTYLIASA-N
XLogP5.23
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.30
LogP ≤ 55.23
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)-3-phenyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 879449
(E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 108766370
methyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate
CID 108744000
(E)-3-(3,4-dichlorophenyl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
CID 16577559
(E)-3-(3,4-dichlorophenyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 108756255
2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43171494
3-(3,4-dichlorophenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 896647
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 1080987
3-(3,4-dichlorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 3485585
(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 57403076
(E)-3-(4-aminophenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 84560255

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 108766372) is (E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1nnc(-c2cccs2)s1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is ZOXMFJOQTOAAQP-GQCTYLIASA-N. The full InChI is InChI=1S/C15H9Cl2N3OS2/c16-10-5-3-9(8-11(10)17)4-6-13(21)18-15-20-19-14(23-15)12-2-1-7-22-12/h1-8H,(H,18,20,21)/b6-4+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 382.30 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 108766372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).