(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C19H24BrN3O3S — CID 19197438

IUPAC(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCOc1c(Br)cc(/C=C/C(=O)Nc2nnc(C(CC)CC)s2)cc1OC
InChIInChI=1S/C19H24BrN3O3S/c1-5-13(6-2)18-22-23-19(27-18)21-16(24)9-8-12-10-14(20)17(26-7-3)15(11-12)25-4/h8-11,13H,5-7H2,1-4H3,(H,21,23,24)/b9-8+
InChIKeyATGPEJMHBGYGJD-CMDGGOBGSA-N
MW454.39 g/mol
LogP5.26
Rot. Bonds9

About (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 19197438) has the molecular formula C19H24BrN3O3S and a molecular weight of 454.39 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID19197438
Molecular FormulaC19H24BrN3O3S
Molecular Weight454.39 g/mol
Exact Mass453.07
IUPAC Name(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCOc1c(Br)cc(/C=C/C(=O)Nc2nnc(C(CC)CC)s2)cc1OC
InChIInChI=1S/C19H24BrN3O3S/c1-5-13(6-2)18-22-23-19(27-18)21-16(24)9-8-12-10-14(20)17(26-7-3)15(11-12)25-4/h8-11,13H,5-7H2,1-4H3,(H,21,23,24)/b9-8+
InChIKeyATGPEJMHBGYGJD-CMDGGOBGSA-N
XLogP5.26
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 55.26
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

(E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19195333
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16559583
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19202986
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19219221
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1178462
methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate
CID 19228514
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4812882
(E)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19195413
ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682748
3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4069905
methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 102535038

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 19197438) is (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCOc1c(Br)cc(/C=C/C(=O)Nc2nnc(C(CC)CC)s2)cc1OC.
What is the InChIKey of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is ATGPEJMHBGYGJD-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H24BrN3O3S/c1-5-13(6-2)18-22-23-19(27-18)21-16(24)9-8-12-10-14(20)17(26-7-3)15(11-12)25-4/h8-11,13H,5-7H2,1-4H3,(H,21,23,24)/b9-8+.
What are the key properties of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 454.39 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 19197438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).