N-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide

C19H22ClF3N2O3S — CID 67316319

IUPACN-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1\sn(C(C)(C)C)cc1C(C)OCC(F)(F)F
InChIInChI=1S/C19H22ClF3N2O3S/c1-11(28-10-19(21,22)23)14-9-25(18(2,3)4)29-17(14)24-16(26)13-8-12(20)6-7-15(13)27-5/h6-9,11H,10H2,1-5H3/b24-17-
InChIKeyJFBNNCSBNGPAIE-ULJHMMPZSA-N
MW450.91 g/mol
LogP5.35
Rot. Bonds5

About N-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide

N-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide (PubChem CID 67316319) has the molecular formula C19H22ClF3N2O3S and a molecular weight of 450.91 g/mol. Its IUPAC name is N-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
PubChem CID67316319
Molecular FormulaC19H22ClF3N2O3S
Molecular Weight450.91 g/mol
Exact Mass450.10
IUPAC NameN-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1\sn(C(C)(C)C)cc1C(C)OCC(F)(F)F
InChIInChI=1S/C19H22ClF3N2O3S/c1-11(28-10-19(21,22)23)14-9-25(18(2,3)4)29-17(14)24-16(26)13-8-12(20)6-7-15(13)27-5/h6-9,11H,10H2,1-5H3/b24-17-
InChIKeyJFBNNCSBNGPAIE-ULJHMMPZSA-N
XLogP5.35
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.91
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173174
N-[2-tert-butyl-4-(methoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173807
N-[2-tert-butyl-4-(2-hydroxyethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173571
N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide
CID 25173567
N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173809
N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide
CID 25174034
N-[5-tert-butyl-3-(2,2-dimethylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 66851667
N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide
CID 25173804
tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate
CID 90747988
N-[4-butyl-2-(1-methylcyclobutyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173566
5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937943
N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 68623405

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide?
The IUPAC name of N-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide (CID 67316319) is N-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)/N=c1\sn(C(C)(C)C)cc1C(C)OCC(F)(F)F.
What is the InChIKey of N-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide?
The InChIKey is JFBNNCSBNGPAIE-ULJHMMPZSA-N. The full InChI is InChI=1S/C19H22ClF3N2O3S/c1-11(28-10-19(21,22)23)14-9-25(18(2,3)4)29-17(14)24-16(26)13-8-12(20)6-7-15(13)27-5/h6-9,11H,10H2,1-5H3/b24-17-.
What are the key properties of N-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide?
N-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide has a molecular weight of 450.91 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 67316319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).