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

C22H19ClN4O3S — CID 19172999

IUPAC(E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1OC
InChIInChI=1S/C22H19ClN4O3S/c1-3-30-18-9-6-15(11-19(18)29-2)10-16(13-24)21(28)25-22-27-26-20(31-22)12-14-4-7-17(23)8-5-14/h4-11H,3,12H2,1-2H3,(H,25,27,28)/b16-10+
InChIKeyPBVMWHHOJHZWAY-MHWRWJLKSA-N
MW454.94 g/mol
LogP4.74
Rot. Bonds8

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

(E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 19172999) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is (E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID19172999
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name(E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1OC
InChIInChI=1S/C22H19ClN4O3S/c1-3-30-18-9-6-15(11-19(18)29-2)10-16(13-24)21(28)25-22-27-26-20(31-22)12-14-4-7-17(23)8-5-14/h4-11H,3,12H2,1-2H3,(H,25,27,28)/b16-10+
InChIKeyPBVMWHHOJHZWAY-MHWRWJLKSA-N
XLogP4.74
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 170910296
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19212509
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170918006
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide
CID 163342844
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623318
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7763551
(Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912813
(Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912192
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
CID 170910382
2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331170
2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331474
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide
CID 170910587

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (CID 19172999) is (E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1OC.
What is the InChIKey of (E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is PBVMWHHOJHZWAY-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-3-30-18-9-6-15(11-19(18)29-2)10-16(13-24)21(28)25-22-27-26-20(31-22)12-14-4-7-17(23)8-5-14/h4-11H,3,12H2,1-2H3,(H,25,27,28)/b16-10+.
What are the key properties of (E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 454.94 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19172999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).