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

C20H23F3N2O2S — CID 53324934

IUPACN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-4-(trifluoromethoxy)benzamide
SMILESCc1c(C(C)(C)C)s/c(=N\C(=O)c2ccc(OC(F)(F)F)cc2)n1CC1CC1
InChIInChI=1S/C20H23F3N2O2S/c1-12-16(19(2,3)4)28-18(25(12)11-13-5-6-13)24-17(26)14-7-9-15(10-8-14)27-20(21,22)23/h7-10,13H,5-6,11H2,1-4H3/b24-18-
InChIKeyYOAQKMKHBAJFCQ-MOHJPFBDSA-N
MW412.48 g/mol
LogP5.21
Rot. Bonds4

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

N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-4-(trifluoromethoxy)benzamide (PubChem CID 53324934) has the molecular formula C20H23F3N2O2S and a molecular weight of 412.48 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-4-(trifluoromethoxy)benzamide
PubChem CID53324934
Molecular FormulaC20H23F3N2O2S
Molecular Weight412.48 g/mol
Exact Mass412.14
IUPAC NameN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-4-(trifluoromethoxy)benzamide
SMILESCc1c(C(C)(C)C)s/c(=N\C(=O)c2ccc(OC(F)(F)F)cc2)n1CC1CC1
InChIInChI=1S/C20H23F3N2O2S/c1-12-16(19(2,3)4)28-18(25(12)11-13-5-6-13)24-17(26)14-7-9-15(10-8-14)27-20(21,22)23/h7-10,13H,5-6,11H2,1-4H3/b24-18-
InChIKeyYOAQKMKHBAJFCQ-MOHJPFBDSA-N
XLogP5.21
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-4-(trifluoromethoxy)benzamide (CID 53324934) is N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-4-(trifluoromethoxy)benzamide is Cc1c(C(C)(C)C)s/c(=N\C(=O)c2ccc(OC(F)(F)F)cc2)n1CC1CC1.
What is the InChIKey of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-4-(trifluoromethoxy)benzamide?
The InChIKey is YOAQKMKHBAJFCQ-MOHJPFBDSA-N. The full InChI is InChI=1S/C20H23F3N2O2S/c1-12-16(19(2,3)4)28-18(25(12)11-13-5-6-13)24-17(26)14-7-9-15(10-8-14)27-20(21,22)23/h7-10,13H,5-6,11H2,1-4H3/b24-18-.
What are the key properties of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-4-(trifluoromethoxy)benzamide?
N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-4-(trifluoromethoxy)benzamide has a molecular weight of 412.48 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 53324934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).