N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide

C20H14ClFN2O2S — CID 8833043

IUPACN-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)c2ccc(Cl)cc2)cs1)c1ccccc1F
InChIInChI=1S/C20H14ClFN2O2S/c1-13(25)24(18-5-3-2-4-17(18)22)20-23-16(12-27-20)10-11-19(26)14-6-8-15(21)9-7-14/h2-12H,1H3/b11-10+
InChIKeyYSHOPNYHMRBUQQ-ZHACJKMWSA-N
MW400.86 g/mol
LogP5.52
Rot. Bonds5

About N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide

N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 8833043) has the molecular formula C20H14ClFN2O2S and a molecular weight of 400.86 g/mol. Its IUPAC name is N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
PubChem CID8833043
Molecular FormulaC20H14ClFN2O2S
Molecular Weight400.86 g/mol
Exact Mass400.04
IUPAC NameN-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)c2ccc(Cl)cc2)cs1)c1ccccc1F
InChIInChI=1S/C20H14ClFN2O2S/c1-13(25)24(18-5-3-2-4-17(18)22)20-23-16(12-27-20)10-11-19(26)14-6-8-15(21)9-7-14/h2-12H,1H3/b11-10+
InChIKeyYSHOPNYHMRBUQQ-ZHACJKMWSA-N
XLogP5.52
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.86
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 8832993
N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
CID 17494852
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304
N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 9448432
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 26574932
N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 24508688
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4-dichlorophenyl)prop-2-enamide
CID 26589886
N-(2-fluorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
CID 2090927
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
CID 78792207
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 26877373
4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide
CID 38255152
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-bromophenyl)prop-2-enamide
CID 26536780

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (CID 8833043) is N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is CC(=O)N(c1nc(/C=C/C(=O)c2ccc(Cl)cc2)cs1)c1ccccc1F.
What is the InChIKey of N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is YSHOPNYHMRBUQQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H14ClFN2O2S/c1-13(25)24(18-5-3-2-4-17(18)22)20-23-16(12-27-20)10-11-19(26)14-6-8-15(21)9-7-14/h2-12H,1H3/b11-10+.
What are the key properties of N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 400.86 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 8833043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).