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

C22H20FN3O2S — CID 46632684

IUPAC(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide
SMILESCC(=O)NC(C)c1ccc(-c2csc(NC(=O)/C=C/c3cccc(F)c3)n2)cc1
InChIInChI=1S/C22H20FN3O2S/c1-14(24-15(2)27)17-7-9-18(10-8-17)20-13-29-22(25-20)26-21(28)11-6-16-4-3-5-19(23)12-16/h3-14H,1-2H3,(H,24,27)(H,25,26,28)/b11-6+
InChIKeyRMJDNVFBSRXXSB-IZZDOVSWSA-N
MW409.49 g/mol
LogP4.80
Rot. Bonds6

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

(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 46632684) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide
PubChem CID46632684
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide
SMILESCC(=O)NC(C)c1ccc(-c2csc(NC(=O)/C=C/c3cccc(F)c3)n2)cc1
InChIInChI=1S/C22H20FN3O2S/c1-14(24-15(2)27)17-7-9-18(10-8-17)20-13-29-22(25-20)26-21(28)11-6-16-4-3-5-19(23)12-16/h3-14H,1-2H3,(H,24,27)(H,25,26,28)/b11-6+
InChIKeyRMJDNVFBSRXXSB-IZZDOVSWSA-N
XLogP4.80
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluorophenyl)-N-[4-[4-(2-methoxyethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 9100769
(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46632612
3-(4-fluorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4188807
(E)-3-(4-fluorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6031986
(E)-3-(3-fluorophenyl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 26470085
(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 55435010
(E)-3-(3-fluorophenyl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 8533833
(E)-N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 8502228
(E)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2120614
(E)-3-(3-bromophenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7948149
(E)-3-(4-chlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6075904
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4657043

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide (CID 46632684) is (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide is CC(=O)NC(C)c1ccc(-c2csc(NC(=O)/C=C/c3cccc(F)c3)n2)cc1.
What is the InChIKey of (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is RMJDNVFBSRXXSB-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-14(24-15(2)27)17-7-9-18(10-8-17)20-13-29-22(25-20)26-21(28)11-6-16-4-3-5-19(23)12-16/h3-14H,1-2H3,(H,24,27)(H,25,26,28)/b11-6+.
What are the key properties of (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide?
(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 409.49 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 46632684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).