3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C20H16Cl2N2OS — CID 4113800

IUPAC3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCc1ccc(-c2nc(NC(=O)C=Cc3c(Cl)cccc3Cl)sc2C)cc1
InChIInChI=1S/C20H16Cl2N2OS/c1-12-6-8-14(9-7-12)19-13(2)26-20(24-19)23-18(25)11-10-15-16(21)4-3-5-17(15)22/h3-11H,1-2H3,(H,23,24,25)
InChIKeyAFFZMIHQBVYZAA-UHFFFAOYSA-N
MW403.33 g/mol
LogP6.39
Rot. Bonds4

About 3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 4113800) has the molecular formula C20H16Cl2N2OS and a molecular weight of 403.33 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID4113800
Molecular FormulaC20H16Cl2N2OS
Molecular Weight403.33 g/mol
Exact Mass402.04
IUPAC Name3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCc1ccc(-c2nc(NC(=O)C=Cc3c(Cl)cccc3Cl)sc2C)cc1
InChIInChI=1S/C20H16Cl2N2OS/c1-12-6-8-14(9-7-12)19-13(2)26-20(24-19)23-18(25)11-10-15-16(21)4-3-5-17(15)22/h3-11H,1-2H3,(H,23,24,25)
InChIKeyAFFZMIHQBVYZAA-UHFFFAOYSA-N
XLogP6.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.33
LogP ≤ 56.39
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-(2,6-dichlorophenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 897437
(E)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 730245
4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 843290
(E)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enamide
CID 19211880
(E)-3-(4-fluorophenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 7958407
methyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6016952
(E)-3-(4-chlorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 7916085
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 4140632
N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 732578
ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1192974
(E)-3-(2,6-dichlorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
CID 6048381
3-(4-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1292001

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 4113800) is 3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is Cc1ccc(-c2nc(NC(=O)C=Cc3c(Cl)cccc3Cl)sc2C)cc1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is AFFZMIHQBVYZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2OS/c1-12-6-8-14(9-7-12)19-13(2)26-20(24-19)23-18(25)11-10-15-16(21)4-3-5-17(15)22/h3-11H,1-2H3,(H,23,24,25).
What are the key properties of 3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 403.33 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 4113800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).