5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide

C20H25BrN2O3S — CID 24899436

IUPAC5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1
InChIInChI=1S/C20H25BrN2O3S/c1-20(2,3)17-12-23(11-14-6-5-9-26-14)19(27-17)22-18(24)15-10-13(21)7-8-16(15)25-4/h7-8,10,12,14H,5-6,9,11H2,1-4H3/b22-19+/t14-/m1/s1
InChIKeyVFMFFIWKNZTENB-YMVIQGDUSA-N
MW453.40 g/mol
LogP4.54
Rot. Bonds4

About 5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide

5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide (PubChem CID 24899436) has the molecular formula C20H25BrN2O3S and a molecular weight of 453.40 g/mol. Its IUPAC name is 5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide
PubChem CID24899436
Molecular FormulaC20H25BrN2O3S
Molecular Weight453.40 g/mol
Exact Mass452.08
IUPAC Name5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1
InChIInChI=1S/C20H25BrN2O3S/c1-20(2,3)17-12-23(11-14-6-5-9-26-14)19(27-17)22-18(24)15-10-13(21)7-8-16(15)25-4/h7-8,10,12,14H,5-6,9,11H2,1-4H3/b22-19+/t14-/m1/s1
InChIKeyVFMFFIWKNZTENB-YMVIQGDUSA-N
XLogP4.54
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide
CID 68623194
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide
CID 68623943
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-oxolan-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 68555446
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide
CID 71205507
2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide
CID 87347869
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide
CID 87350392
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 68554393
2-methoxy-N-[5-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]benzamide
CID 24898272
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 71205455
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide
CID 68621779
(3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 71205486
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide
CID 91158858

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide (CID 24899436) is 5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1.
What is the InChIKey of 5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide?
The InChIKey is VFMFFIWKNZTENB-YMVIQGDUSA-N. The full InChI is InChI=1S/C20H25BrN2O3S/c1-20(2,3)17-12-23(11-14-6-5-9-26-14)19(27-17)22-18(24)15-10-13(21)7-8-16(15)25-4/h7-8,10,12,14H,5-6,9,11H2,1-4H3/b22-19+/t14-/m1/s1.
What are the key properties of 5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide?
5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide has a molecular weight of 453.40 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide is sourced from PubChem (CID 24899436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).