(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide

C19H14FN3O3S — CID 24531576

IUPAC(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14FN3O3S/c1-12-2-7-15(10-17(12)23(25)26)21-18(24)9-8-16-11-27-19(22-16)13-3-5-14(20)6-4-13/h2-11H,1H3,(H,21,24)/b9-8+
InChIKeyGKNHFUUMUVTXAV-CMDGGOBGSA-N
MW383.40 g/mol
LogP4.82
Rot. Bonds5

About (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide

(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide (PubChem CID 24531576) has the molecular formula C19H14FN3O3S and a molecular weight of 383.40 g/mol. Its IUPAC name is (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide
PubChem CID24531576
Molecular FormulaC19H14FN3O3S
Molecular Weight383.40 g/mol
Exact Mass383.07
IUPAC Name(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14FN3O3S/c1-12-2-7-15(10-17(12)23(25)26)21-18(24)9-8-16-11-27-19(22-16)13-3-5-14(20)6-4-13/h2-11H,1H3,(H,21,24)/b9-8+
InChIKeyGKNHFUUMUVTXAV-CMDGGOBGSA-N
XLogP4.82
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-N-ethyl-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 27007322
(E)-N-(2-ethylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 24524728
3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 1313034
(E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 26575565
N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 874270
N-(4-methyl-3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5146580
2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 103791446
N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide
CID 72684489
(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide
CID 24532515
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824379
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
CID 41191672
4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole
CID 19096613

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide (CID 24531576) is (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide is Cc1ccc(NC(=O)/C=C/c2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide?
The InChIKey is GKNHFUUMUVTXAV-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H14FN3O3S/c1-12-2-7-15(10-17(12)23(25)26)21-18(24)9-8-16-11-27-19(22-16)13-3-5-14(20)6-4-13/h2-11H,1H3,(H,21,24)/b9-8+.
What are the key properties of (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide?
(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide has a molecular weight of 383.40 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 24531576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).