(Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

C20H13BrFN3O2S — CID 170913696

IUPAC(Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1)C(=O)Nc1nccs1
InChIInChI=1S/C20H13BrFN3O2S/c21-17-10-14(9-15(11-23)19(26)25-20-24-7-8-28-20)3-6-18(17)27-12-13-1-4-16(22)5-2-13/h1-10H,12H2,(H,24,25,26)/b15-9-
InChIKeyAIFCGXXNQSSMKL-DHDCSXOGSA-N
MW458.31 g/mol
LogP5.17
Rot. Bonds6

About (Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

(Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170913696) has the molecular formula C20H13BrFN3O2S and a molecular weight of 458.31 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID170913696
Molecular FormulaC20H13BrFN3O2S
Molecular Weight458.31 g/mol
Exact Mass456.99
IUPAC Name(Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1)C(=O)Nc1nccs1
InChIInChI=1S/C20H13BrFN3O2S/c21-17-10-14(9-15(11-23)19(26)25-20-24-7-8-28-20)3-6-18(17)27-12-13-1-4-16(22)5-2-13/h1-10H,12H2,(H,24,25,26)/b15-9-
InChIKeyAIFCGXXNQSSMKL-DHDCSXOGSA-N
XLogP5.17
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.31
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126078406
(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2493822
(Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913456
(E)-2-cyano-3-(2-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714174
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 2372395
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623318
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623313
2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 3589119
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706
(Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913845
3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20990242
(Z)-3-[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913526

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 170913696) is (Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is N#C/C(=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1)C(=O)Nc1nccs1.
What is the InChIKey of (Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is AIFCGXXNQSSMKL-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H13BrFN3O2S/c21-17-10-14(9-15(11-23)19(26)25-20-24-7-8-28-20)3-6-18(17)27-12-13-1-4-16(22)5-2-13/h1-10H,12H2,(H,24,25,26)/b15-9-.
What are the key properties of (Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
(Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 458.31 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).