N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide

C20H23F3N2OS — CID 24779731

IUPACN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n1CC1CC1
InChIInChI=1S/C20H23F3N2OS/c1-12-16(19(2,3)4)27-18(25(12)11-13-8-9-13)24-17(26)14-6-5-7-15(10-14)20(21,22)23/h5-7,10,13H,8-9,11H2,1-4H3/b24-18-
InChIKeyONKRCYRPFLCEQL-MOHJPFBDSA-N
MW396.48 g/mol
LogP5.33
Rot. Bonds3

About N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide

N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide (PubChem CID 24779731) has the molecular formula C20H23F3N2OS and a molecular weight of 396.48 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
PubChem CID24779731
Molecular FormulaC20H23F3N2OS
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC NameN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n1CC1CC1
InChIInChI=1S/C20H23F3N2OS/c1-12-16(19(2,3)4)27-18(25(12)11-13-8-9-13)24-17(26)14-6-5-7-15(10-14)20(21,22)23/h5-7,10,13H,8-9,11H2,1-4H3/b24-18-
InChIKeyONKRCYRPFLCEQL-MOHJPFBDSA-N
XLogP5.33
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(Z)-3-bromo-N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)benzamide
CID 44443139
N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)-2-(trifluoromethyl)benzamide
CID 44443144
N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)-2-chloro-3-(trifluoromethyl)benzamide
CID 44443156
Benzamide, N-[2-(cyclopropylmethyl)-5-(1,1-dimethylethyl)-1,2-dihydro-1-methyl-3H-pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)-
CID 24763642
N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)benzamide
CID 44443136
N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)-3-chlorobenzamide
CID 44443138
N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)-3-methylbenzamide
CID 44443141
N-(5-tert-butyl-3,4-dimethylthiazol-2(3H)-ylidene)-3-(trifluoromethyl)benzamide
CID 44443147
N-(5-tert-butyl-3-ethyl-4-methylthiazol-2(3H)-ylidene)-3-(trifluoromethyl)benzamide
CID 44443148
N-(5-tert-butyl-4-methyl-3-propylthiazol-2(3H)-ylidene)-3-(trifluoromethyl)benzamide
CID 44443149
N-(5-tert-butyl-3-(2-methoxyethyl)-4-methylthiazol-2(3H)-ylidene)-3-(trifluoromethyl)benzamide
CID 44443150
N-(5-tert-butyl-3-(2-ethoxyethyl)-4-methylthiazol-2(3H)-ylidene)-3-(trifluoromethyl)benzamide
CID 44443151

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide (CID 24779731) is N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide is Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n1CC1CC1.
What is the InChIKey of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The InChIKey is ONKRCYRPFLCEQL-MOHJPFBDSA-N. The full InChI is InChI=1S/C20H23F3N2OS/c1-12-16(19(2,3)4)27-18(25(12)11-13-8-9-13)24-17(26)14-6-5-7-15(10-14)20(21,22)23/h5-7,10,13H,8-9,11H2,1-4H3/b24-18-.
What are the key properties of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide has a molecular weight of 396.48 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24779731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).