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

C18H20ClF3N2O3S — CID 25173174

IUPACN-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1/sn(C(C)(C)C)cc1COCC(F)(F)F
InChIInChI=1S/C18H20ClF3N2O3S/c1-17(2,3)24-8-11(9-27-10-18(20,21)22)16(28-24)23-15(25)13-7-12(19)5-6-14(13)26-4/h5-8H,9-10H2,1-4H3/b23-16+
InChIKeyGPXARWYPGWFWEM-XQNSMLJCSA-N
MW436.88 g/mol
LogP4.79
Rot. Bonds5

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

N-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide (PubChem CID 25173174) has the molecular formula C18H20ClF3N2O3S and a molecular weight of 436.88 g/mol. Its IUPAC name is N-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
PubChem CID25173174
Molecular FormulaC18H20ClF3N2O3S
Molecular Weight436.88 g/mol
Exact Mass436.08
IUPAC NameN-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1/sn(C(C)(C)C)cc1COCC(F)(F)F
InChIInChI=1S/C18H20ClF3N2O3S/c1-17(2,3)24-8-11(9-27-10-18(20,21)22)16(28-24)23-15(25)13-7-12(19)5-6-14(13)26-4/h5-8H,9-10H2,1-4H3/b23-16+
InChIKeyGPXARWYPGWFWEM-XQNSMLJCSA-N
XLogP4.79
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide?
The IUPAC name of N-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide (CID 25173174) is N-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)/N=c1/sn(C(C)(C)C)cc1COCC(F)(F)F.
What is the InChIKey of N-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide?
The InChIKey is GPXARWYPGWFWEM-XQNSMLJCSA-N. The full InChI is InChI=1S/C18H20ClF3N2O3S/c1-17(2,3)24-8-11(9-27-10-18(20,21)22)16(28-24)23-15(25)13-7-12(19)5-6-14(13)26-4/h5-8H,9-10H2,1-4H3/b23-16+.
What are the key properties of N-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide?
N-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide has a molecular weight of 436.88 g/mol, XLogP of 4.79, 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-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 25173174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).