(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

C18H14ClN3O2S — CID 57397923

IUPAC(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H14ClN3O2S/c1-24-15-9-2-12(3-10-15)4-11-16(23)20-18-22-21-17(25-18)13-5-7-14(19)8-6-13/h2-11H,1H3,(H,20,22,23)/b11-4+
InChIKeyPKCIFZBBFGGSOO-NYYWCZLTSA-N
MW371.85 g/mol
LogP4.52
Rot. Bonds5

About (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 57397923) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID57397923
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H14ClN3O2S/c1-24-15-9-2-12(3-10-15)4-11-16(23)20-18-22-21-17(25-18)13-5-7-14(19)8-6-13/h2-11H,1H3,(H,20,22,23)/b11-4+
InChIKeyPKCIFZBBFGGSOO-NYYWCZLTSA-N
XLogP4.52
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 57397923) is (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is PKCIFZBBFGGSOO-NYYWCZLTSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-24-15-9-2-12(3-10-15)4-11-16(23)20-18-22-21-17(25-18)13-5-7-14(19)8-6-13/h2-11H,1H3,(H,20,22,23)/b11-4+.
What are the key properties of (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 371.85 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 57397923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).