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

C17H15F2N3O3S2 — CID 55785367

IUPAC(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc(C)c(SCC#N)s2)ccc1OC(F)F
InChIInChI=1S/C17H15F2N3O3S2/c1-10-15(26-8-7-20)27-17(21-10)22-14(23)6-4-11-3-5-12(25-16(18)19)13(9-11)24-2/h3-6,9,16H,8H2,1-2H3,(H,21,22,23)/b6-4+
InChIKeyMPJYAEUZACDYPN-GQCTYLIASA-N
MW411.46 g/mol
LogP4.33
Rot. Bonds8

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

(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 55785367) has the molecular formula C17H15F2N3O3S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID55785367
Molecular FormulaC17H15F2N3O3S2
Molecular Weight411.46 g/mol
Exact Mass411.05
IUPAC Name(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc(C)c(SCC#N)s2)ccc1OC(F)F
InChIInChI=1S/C17H15F2N3O3S2/c1-10-15(26-8-7-20)27-17(21-10)22-14(23)6-4-11-3-5-12(25-16(18)19)13(9-11)24-2/h3-6,9,16H,8H2,1-2H3,(H,21,22,23)/b6-4+
InChIKeyMPJYAEUZACDYPN-GQCTYLIASA-N
XLogP4.33
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 8797641
N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4598835
(E)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 1194432
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3937813
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 25497188
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 24651740
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 7961050
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1022746
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6213032
(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46632612
(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16572054
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 2666277

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 55785367) is (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nc(C)c(SCC#N)s2)ccc1OC(F)F.
What is the InChIKey of (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is MPJYAEUZACDYPN-GQCTYLIASA-N. The full InChI is InChI=1S/C17H15F2N3O3S2/c1-10-15(26-8-7-20)27-17(21-10)22-14(23)6-4-11-3-5-12(25-16(18)19)13(9-11)24-2/h3-6,9,16H,8H2,1-2H3,(H,21,22,23)/b6-4+.
What are the key properties of (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 411.46 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 55785367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).