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

C17H16F4N2OS — CID 59865798

IUPACN-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESCc1s/c(=N\C(=O)c2ccc(F)cc2C(F)(F)F)n(CC2CC2)c1C
InChIInChI=1S/C17H16F4N2OS/c1-9-10(2)25-16(23(9)8-11-3-4-11)22-15(24)13-6-5-12(18)7-14(13)17(19,20)21/h5-7,11H,3-4,8H2,1-2H3/b22-16-
InChIKeyHSPOQSZTFOXNDZ-JWGURIENSA-N
MW372.39 g/mol
LogP4.48
Rot. Bonds3

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

N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 59865798) has the molecular formula C17H16F4N2OS and a molecular weight of 372.39 g/mol. Its IUPAC name is N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID59865798
Molecular FormulaC17H16F4N2OS
Molecular Weight372.39 g/mol
Exact Mass372.09
IUPAC NameN-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESCc1s/c(=N\C(=O)c2ccc(F)cc2C(F)(F)F)n(CC2CC2)c1C
InChIInChI=1S/C17H16F4N2OS/c1-9-10(2)25-16(23(9)8-11-3-4-11)22-15(24)13-6-5-12(18)7-14(13)17(19,20)21/h5-7,11H,3-4,8H2,1-2H3/b22-16-
InChIKeyHSPOQSZTFOXNDZ-JWGURIENSA-N
XLogP4.48
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-4-fluoro-2-(trifluoromethyl)benzamide (CID 59865798) is N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-4-fluoro-2-(trifluoromethyl)benzamide is Cc1s/c(=N\C(=O)c2ccc(F)cc2C(F)(F)F)n(CC2CC2)c1C.
What is the InChIKey of N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is HSPOQSZTFOXNDZ-JWGURIENSA-N. The full InChI is InChI=1S/C17H16F4N2OS/c1-9-10(2)25-16(23(9)8-11-3-4-11)22-15(24)13-6-5-12(18)7-14(13)17(19,20)21/h5-7,11H,3-4,8H2,1-2H3/b22-16-.
What are the key properties of N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 372.39 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 59865798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).