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

C21H17F2N3O3S — CID 18272030

IUPAC(E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3F)cs2)cc1F
InChIInChI=1S/C21H17F2N3O3S/c1-12(27)24-14-5-6-15(16(22)10-14)18-11-30-21(25-18)26-20(28)8-4-13-3-7-19(29-2)17(23)9-13/h3-11H,1-2H3,(H,24,27)(H,25,26,28)/b8-4+
InChIKeyXHQSHKSPIIDPQT-XBXARRHUSA-N
MW429.45 g/mol
LogP4.71
Rot. Bonds6

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

(E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 18272030) has the molecular formula C21H17F2N3O3S and a molecular weight of 429.45 g/mol. Its IUPAC name is (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID18272030
Molecular FormulaC21H17F2N3O3S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name(E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3F)cs2)cc1F
InChIInChI=1S/C21H17F2N3O3S/c1-12(27)24-14-5-6-15(16(22)10-14)18-11-30-21(25-18)26-20(28)8-4-13-3-7-19(29-2)17(23)9-13/h3-11H,1-2H3,(H,24,27)(H,25,26,28)/b8-4+
InChIKeyXHQSHKSPIIDPQT-XBXARRHUSA-N
XLogP4.71
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1011282
(E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide
CID 49320988
(E)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 8511397
(E)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 7583048
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 4815640
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 17404298
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenoxy)propanamide
CID 46519571
(E)-N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 8502228
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-(1-methoxypropan-2-ylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 17458228
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19212203

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 18272030) is (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3F)cs2)cc1F.
What is the InChIKey of (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is XHQSHKSPIIDPQT-XBXARRHUSA-N. The full InChI is InChI=1S/C21H17F2N3O3S/c1-12(27)24-14-5-6-15(16(22)10-14)18-11-30-21(25-18)26-20(28)8-4-13-3-7-19(29-2)17(23)9-13/h3-11H,1-2H3,(H,24,27)(H,25,26,28)/b8-4+.
What are the key properties of (E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 429.45 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 18272030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).