(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C15H11F2N3O3S — CID 2623313

IUPAC(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2nccs2)ccc1OC(F)F
InChIInChI=1S/C15H11F2N3O3S/c1-22-12-7-9(2-3-11(12)23-14(16)17)6-10(8-18)13(21)20-15-19-4-5-24-15/h2-7,14H,1H3,(H,19,20,21)/b10-6+
InChIKeyIHPYPZHREKVVCP-UXBLZVDNSA-N
MW351.33 g/mol
LogP3.30
Rot. Bonds6

About (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 2623313) has the molecular formula C15H11F2N3O3S and a molecular weight of 351.33 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID2623313
Molecular FormulaC15H11F2N3O3S
Molecular Weight351.33 g/mol
Exact Mass351.05
IUPAC Name(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2nccs2)ccc1OC(F)F
InChIInChI=1S/C15H11F2N3O3S/c1-22-12-7-9(2-3-11(12)23-14(16)17)6-10(8-18)13(21)20-15-19-4-5-24-15/h2-7,14H,1H3,(H,19,20,21)/b10-6+
InChIKeyIHPYPZHREKVVCP-UXBLZVDNSA-N
XLogP3.30
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623318
(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2445116
(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2493822
(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170916285
2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78565472
(E)-2-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]-N-phenylprop-2-enamide
CID 43011974
(E)-2-cyano-N-cyclohexyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7967070
propan-2-yl (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6213682
(Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170912782
(Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913845
(Z)-3-[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913526
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 7911900

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 2623313) is (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2nccs2)ccc1OC(F)F.
What is the InChIKey of (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is IHPYPZHREKVVCP-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H11F2N3O3S/c1-22-12-7-9(2-3-11(12)23-14(16)17)6-10(8-18)13(21)20-15-19-4-5-24-15/h2-7,14H,1H3,(H,19,20,21)/b10-6+.
What are the key properties of (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 351.33 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2623313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).