(Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide

C23H19FN4OS — CID 98375628

IUPAC(Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C=C\c1csc(-c2ccc(F)cc2)n1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C23H19FN4OS/c1-16(17-4-9-21(10-5-17)28-13-12-25-15-28)26-22(29)11-8-20-14-30-23(27-20)18-2-6-19(24)7-3-18/h2-16H,1H3,(H,26,29)/b11-8-/t16-/m1/s1
InChIKeyHNDMIJNNFYRLLW-JXMNSVBMSA-N
MW418.50 g/mol
LogP5.03
Rot. Bonds6

About (Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide

(Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide (PubChem CID 98375628) has the molecular formula C23H19FN4OS and a molecular weight of 418.50 g/mol. Its IUPAC name is (Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide
PubChem CID98375628
Molecular FormulaC23H19FN4OS
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC Name(Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C=C\c1csc(-c2ccc(F)cc2)n1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C23H19FN4OS/c1-16(17-4-9-21(10-5-17)28-13-12-25-15-28)26-22(29)11-8-20-14-30-23(27-20)18-2-6-19(24)7-3-18/h2-16H,1H3,(H,26,29)/b11-8-/t16-/m1/s1
InChIKeyHNDMIJNNFYRLLW-JXMNSVBMSA-N
XLogP5.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide (CID 98375628) is (Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide is C[C@@H](NC(=O)/C=C\c1csc(-c2ccc(F)cc2)n1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide?
The InChIKey is HNDMIJNNFYRLLW-JXMNSVBMSA-N. The full InChI is InChI=1S/C23H19FN4OS/c1-16(17-4-9-21(10-5-17)28-13-12-25-15-28)26-22(29)11-8-20-14-30-23(27-20)18-2-6-19(24)7-3-18/h2-16H,1H3,(H,26,29)/b11-8-/t16-/m1/s1.
What are the key properties of (Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide?
(Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide has a molecular weight of 418.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 98375628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).