N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide

C17H16F6N2O2S — CID 87519097

IUPACN-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide
SMILESCOCCn1c(C)c(C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C17H16F6N2O2S/c1-9-10(2)28-15(25(9)6-7-27-3)24-14(26)12-8-11(16(18,19)20)4-5-13(12)17(21,22)23/h4-5,8H,6-7H2,1-3H3/b24-15+
InChIKeyUNHZUWPAJUNDSO-BUVRLJJBSA-N
MW426.38 g/mol
LogP4.59
Rot. Bonds4

About N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide

N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide (PubChem CID 87519097) has the molecular formula C17H16F6N2O2S and a molecular weight of 426.38 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide
PubChem CID87519097
Molecular FormulaC17H16F6N2O2S
Molecular Weight426.38 g/mol
Exact Mass426.08
IUPAC NameN-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide
SMILESCOCCn1c(C)c(C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C17H16F6N2O2S/c1-9-10(2)28-15(25(9)6-7-27-3)24-14(26)12-8-11(16(18,19)20)4-5-13(12)17(21,22)23/h4-5,8H,6-7H2,1-3H3/b24-15+
InChIKeyUNHZUWPAJUNDSO-BUVRLJJBSA-N
XLogP4.59
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

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)-3-(trifluoromethyl)benzamide
CID 24779731
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
N-(3-(cyclopropylmethyl)-5-isopropyl-4-methylthiazol-2(3H)-ylidene)-3-(trifluoromethyl)benzamide
CID 44443153
3-(cyclopropylmethyl)-N,N,4-trimethyl-2-(3-(trifluoromethyl)benzamido)-2,3-dihydrothiazole-5-carboxamide
CID 44443155
N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)-2-fluoro-5-(trifluoromethyl)benzamide
CID 44443159
ethyl (2Z)-2-[(3,4-dimethylbenzoyl)imino]-3,4-dimethyl-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 3689347
N-(3-(cyclopropylmethyl)-4,5-dimethylthiazol-2(3H)-ylidene)-3-(trifluoromethyl)benzamide
CID 44443152

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide (CID 87519097) is N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide is COCCn1c(C)c(C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide?
The InChIKey is UNHZUWPAJUNDSO-BUVRLJJBSA-N. The full InChI is InChI=1S/C17H16F6N2O2S/c1-9-10(2)28-15(25(9)6-7-27-3)24-14(26)12-8-11(16(18,19)20)4-5-13(12)17(21,22)23/h4-5,8H,6-7H2,1-3H3/b24-15+.
What are the key properties of N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide?
N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide has a molecular weight of 426.38 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87519097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).