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

C22H18ClN3O3S — CID 18272209

IUPAC(E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)ccc1OCC#N
InChIInChI=1S/C22H18ClN3O3S/c1-28-20-13-16(4-8-19(20)29-11-10-24)5-9-21(27)26-22-25-14-18(30-22)12-15-2-6-17(23)7-3-15/h2-9,13-14H,11-12H2,1H3,(H,25,26,27)/b9-5+
InChIKeyDKZLHFLPMSYBMW-WEVVVXLNSA-N
MW439.92 g/mol
LogP4.95
Rot. Bonds8

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

(E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 18272209) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID18272209
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name(E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)ccc1OCC#N
InChIInChI=1S/C22H18ClN3O3S/c1-28-20-13-16(4-8-19(20)29-11-10-24)5-9-21(27)26-22-25-14-18(30-22)12-15-2-6-17(23)7-3-15/h2-9,13-14H,11-12H2,1H3,(H,25,26,27)/b9-5+
InChIKeyDKZLHFLPMSYBMW-WEVVVXLNSA-N
XLogP4.95
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 55432975
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9217710
N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78768351
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 30725863
3-(3,4-dichlorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 1113599
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6213032
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 7958706
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1194470
N-(1,3-benzothiazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 2789342

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (CID 18272209) is (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)ccc1OCC#N.
What is the InChIKey of (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is DKZLHFLPMSYBMW-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-28-20-13-16(4-8-19(20)29-11-10-24)5-9-21(27)26-22-25-14-18(30-22)12-15-2-6-17(23)7-3-15/h2-9,13-14H,11-12H2,1H3,(H,25,26,27)/b9-5+.
What are the key properties of (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 439.92 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 18272209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).