N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide

C22H20Cl2N2OS — CID 5071825

IUPACN-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(-c2csc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H20Cl2N2OS/c1-22(2,3)16-8-6-15(7-9-16)19-13-28-21(25-19)26-20(27)11-5-14-4-10-17(23)18(24)12-14/h4-13H,1-3H3,(H,25,26,27)
InChIKeyNPZOXFCVBQVYKL-UHFFFAOYSA-N
MW431.39 g/mol
LogP7.07
Rot. Bonds4

About N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide

N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 5071825) has the molecular formula C22H20Cl2N2OS and a molecular weight of 431.39 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID5071825
Molecular FormulaC22H20Cl2N2OS
Molecular Weight431.39 g/mol
Exact Mass430.07
IUPAC NameN-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(-c2csc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H20Cl2N2OS/c1-22(2,3)16-8-6-15(7-9-16)19-13-28-21(25-19)26-20(27)11-5-14-4-10-17(23)18(24)12-14/h4-13H,1-3H3,(H,25,26,27)
InChIKeyNPZOXFCVBQVYKL-UHFFFAOYSA-N
XLogP7.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.39
LogP ≤ 57.07
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

3-(3,4-dichlorophenyl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4609730
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4161376
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 5203328
3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3710976
(E)-3-(4-chlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6075904
(E)-N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 8502228
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4657043
(E)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2120614
3-(4-chlorophenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5139466
4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 844119
(E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 98674905
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 1012057

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 5071825) is N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide is CC(C)(C)c1ccc(-c2csc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)n2)cc1.
What is the InChIKey of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is NPZOXFCVBQVYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2OS/c1-22(2,3)16-8-6-15(7-9-16)19-13-28-21(25-19)26-20(27)11-5-14-4-10-17(23)18(24)12-14/h4-13H,1-3H3,(H,25,26,27).
What are the key properties of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 431.39 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 5071825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).