(Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C22H19ClN4O3S — CID 170910786

IUPAC(Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1nnc(NC(=O)/C(C#N)=C\c2cccc(OCCOc3ccc(Cl)c(C)c3)c2)s1
InChIInChI=1S/C22H19ClN4O3S/c1-14-10-19(6-7-20(14)23)30-9-8-29-18-5-3-4-16(12-18)11-17(13-24)21(28)25-22-27-26-15(2)31-22/h3-7,10-12H,8-9H2,1-2H3,(H,25,27,28)/b17-11-
InChIKeyHGEOSRFGDDWKHE-BOPFTXTBSA-N
MW454.94 g/mol
LogP4.81
Rot. Bonds8

About (Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170910786) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is (Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID170910786
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name(Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1nnc(NC(=O)/C(C#N)=C\c2cccc(OCCOc3ccc(Cl)c(C)c3)c2)s1
InChIInChI=1S/C22H19ClN4O3S/c1-14-10-19(6-7-20(14)23)30-9-8-29-18-5-3-4-16(12-18)11-17(13-24)21(28)25-22-27-26-15(2)31-22/h3-7,10-12H,8-9H2,1-2H3,(H,25,27,28)/b17-11-
InChIKeyHGEOSRFGDDWKHE-BOPFTXTBSA-N
XLogP4.81
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 ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911726
(Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916020
(Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912276
(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
(Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912109
(Z)-3-[3-(2-bromoethoxy)phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916460
(Z)-3-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170911797
3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331260
2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171331465
(Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
CID 170910593
3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332102
(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916045

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170910786) is (Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is Cc1nnc(NC(=O)/C(C#N)=C\c2cccc(OCCOc3ccc(Cl)c(C)c3)c2)s1.
What is the InChIKey of (Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is HGEOSRFGDDWKHE-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-14-10-19(6-7-20(14)23)30-9-8-29-18-5-3-4-16(12-18)11-17(13-24)21(28)25-22-27-26-15(2)31-22/h3-7,10-12H,8-9H2,1-2H3,(H,25,27,28)/b17-11-.
What are the key properties of (Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 454.94 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170910786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).