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

C17H13FN4O2S2 — CID 49320988

IUPAC(E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)/C=C/c3cscn3)n2)c(F)c1
InChIInChI=1S/C17H13FN4O2S2/c1-10(23)20-11-2-4-13(14(18)6-11)15-8-26-17(21-15)22-16(24)5-3-12-7-25-9-19-12/h2-9H,1H3,(H,20,23)(H,21,22,24)/b5-3+
InChIKeyGUJBHQZHUOMDBT-HWKANZROSA-N
MW388.45 g/mol
LogP4.02
Rot. Bonds5

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

(E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 49320988) has the molecular formula C17H13FN4O2S2 and a molecular weight of 388.45 g/mol. Its IUPAC name is (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide
PubChem CID49320988
Molecular FormulaC17H13FN4O2S2
Molecular Weight388.45 g/mol
Exact Mass388.05
IUPAC Name(E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)/C=C/c3cscn3)n2)c(F)c1
InChIInChI=1S/C17H13FN4O2S2/c1-10(23)20-11-2-4-13(14(18)6-11)15-8-26-17(21-15)22-16(24)5-3-12-7-25-9-19-12/h2-9H,1H3,(H,20,23)(H,21,22,24)/b5-3+
InChIKeyGUJBHQZHUOMDBT-HWKANZROSA-N
XLogP4.02
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-thiophen-3-ylprop-2-enamide
CID 24556381
(E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 18272030
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 17404298
trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40856431
N-[3-fluoro-4-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 9356323
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 24556422
(E)-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide
CID 49319838
(E)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16592845
N-[4-[2-(dimethylamino)-1,3-thiazol-4-yl]-3-fluorophenyl]acetamide
CID 9356412
(E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6260356
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-aminocyclohexane-1-carboxamide
CID 119275665
(E)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1011282

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide (CID 49320988) is (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide is CC(=O)Nc1ccc(-c2csc(NC(=O)/C=C/c3cscn3)n2)c(F)c1.
What is the InChIKey of (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is GUJBHQZHUOMDBT-HWKANZROSA-N. The full InChI is InChI=1S/C17H13FN4O2S2/c1-10(23)20-11-2-4-13(14(18)6-11)15-8-26-17(21-15)22-16(24)5-3-12-7-25-9-19-12/h2-9H,1H3,(H,20,23)(H,21,22,24)/b5-3+.
What are the key properties of (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 388.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 49320988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).