3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide

C22H20ClFN2OS — CID 4152895

IUPAC3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESCC(C)Cc1ccc(-c2csc(NC(=O)C=Cc3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C22H20ClFN2OS/c1-14(2)12-15-6-8-16(9-7-15)20-13-28-22(25-20)26-21(27)11-10-17-18(23)4-3-5-19(17)24/h3-11,13-14H,12H2,1-2H3,(H,25,26,27)
InChIKeyYSHIOFXGMMDZSY-UHFFFAOYSA-N
MW414.93 g/mol
LogP6.45
Rot. Bonds6

About 3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide

3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 4152895) has the molecular formula C22H20ClFN2OS and a molecular weight of 414.93 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID4152895
Molecular FormulaC22H20ClFN2OS
Molecular Weight414.93 g/mol
Exact Mass414.10
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESCC(C)Cc1ccc(-c2csc(NC(=O)C=Cc3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C22H20ClFN2OS/c1-14(2)12-15-6-8-16(9-7-15)20-13-28-22(25-20)26-21(27)11-10-17-18(23)4-3-5-19(17)24/h3-11,13-14H,12H2,1-2H3,(H,25,26,27)
InChIKeyYSHIOFXGMMDZSY-UHFFFAOYSA-N
XLogP6.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 6047012
1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide
CID 5237170
3-(4-chlorophenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5139466
(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
3-(2,6-dichlorophenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 3453085
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-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6079591
3-(2-chlorophenyl)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4172401
4-methyl-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 5019698
2-(2,4-dichlorophenoxy)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]propanamide
CID 4547348

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 4152895) is 3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide is CC(C)Cc1ccc(-c2csc(NC(=O)C=Cc3c(F)cccc3Cl)n2)cc1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is YSHIOFXGMMDZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2OS/c1-14(2)12-15-6-8-16(9-7-15)20-13-28-22(25-20)26-21(27)11-10-17-18(23)4-3-5-19(17)24/h3-11,13-14H,12H2,1-2H3,(H,25,26,27).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide?
3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 414.93 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 4152895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).