N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide

C20H16BrFN2OS — CID 167475180

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)N(c1cc(C)cc(C)c1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C20H16BrFN2OS/c1-12-8-13(2)10-17(9-12)24(19(25)14(3)22)20-23-18(11-26-20)15-4-6-16(21)7-5-15/h4-11H,3H2,1-2H3
InChIKeyMGYMEPQYRROION-UHFFFAOYSA-N
MW431.33 g/mol
LogP6.34
Rot. Bonds4

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide (PubChem CID 167475180) has the molecular formula C20H16BrFN2OS and a molecular weight of 431.33 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide
PubChem CID167475180
Molecular FormulaC20H16BrFN2OS
Molecular Weight431.33 g/mol
Exact Mass430.02
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)N(c1cc(C)cc(C)c1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C20H16BrFN2OS/c1-12-8-13(2)10-17(9-12)24(19(25)14(3)22)20-23-18(11-26-20)15-4-6-16(21)7-5-15/h4-11H,3H2,1-2H3
InChIKeyMGYMEPQYRROION-UHFFFAOYSA-N
XLogP6.34
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide (CID 167475180) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide is C=C(F)C(=O)N(c1cc(C)cc(C)c1)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide?
The InChIKey is MGYMEPQYRROION-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2OS/c1-12-8-13(2)10-17(9-12)24(19(25)14(3)22)20-23-18(11-26-20)15-4-6-16(21)7-5-15/h4-11H,3H2,1-2H3.
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide has a molecular weight of 431.33 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)-2-fluoroprop-2-enamide is sourced from PubChem (CID 167475180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).