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

C20H14FN3O4S — CID 8832993

IUPACN-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cs1)c1ccccc1F
InChIInChI=1S/C20H14FN3O4S/c1-13(25)23(18-5-3-2-4-17(18)21)20-22-15(12-29-20)8-11-19(26)14-6-9-16(10-7-14)24(27)28/h2-12H,1H3/b11-8+
InChIKeyITADFHKVLNWSDA-DHZHZOJOSA-N
MW411.41 g/mol
LogP4.77
Rot. Bonds6

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

N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 8832993) has the molecular formula C20H14FN3O4S and a molecular weight of 411.41 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
PubChem CID8832993
Molecular FormulaC20H14FN3O4S
Molecular Weight411.41 g/mol
Exact Mass411.07
IUPAC NameN-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cs1)c1ccccc1F
InChIInChI=1S/C20H14FN3O4S/c1-13(25)23(18-5-3-2-4-17(18)21)20-22-15(12-29-20)8-11-19(26)14-6-9-16(10-7-14)24(27)28/h2-12H,1H3/b11-8+
InChIKeyITADFHKVLNWSDA-DHZHZOJOSA-N
XLogP4.77
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 8833043
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-methyl-N-[(2-nitrophenyl)methyl]prop-2-enamide
CID 39142226
N-(2-fluorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
CID 2090927
N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 24508688
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]-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
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 26574932
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide
CID 26700401

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide (CID 8832993) is N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1nc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cs1)c1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is ITADFHKVLNWSDA-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H14FN3O4S/c1-13(25)23(18-5-3-2-4-17(18)21)20-22-15(12-29-20)8-11-19(26)14-6-9-16(10-7-14)24(27)28/h2-12H,1H3/b11-8+.
What are the key properties of N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?
N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 411.41 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 8832993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).