(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone

C18H21NO2S — CID 10495564

IUPAC(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)c2nccs2)cc2c1OCC2(C)C
InChIInChI=1S/C18H21NO2S/c1-17(2,3)12-8-11(14(20)16-19-6-7-22-16)9-13-15(12)21-10-18(13,4)5/h6-9H,10H2,1-5H3
InChIKeyZMRVFTKMHVFUDM-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.34
Rot. Bonds2

About (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone

(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone (PubChem CID 10495564) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone
PubChem CID10495564
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)c2nccs2)cc2c1OCC2(C)C
InChIInChI=1S/C18H21NO2S/c1-17(2,3)12-8-11(14(20)16-19-6-7-22-16)9-13-15(12)21-10-18(13,4)5/h6-9H,10H2,1-5H3
InChIKeyZMRVFTKMHVFUDM-UHFFFAOYSA-N
XLogP4.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone?
The IUPAC name of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone (CID 10495564) is (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone is CC(C)(C)c1cc(C(=O)c2nccs2)cc2c1OCC2(C)C.
What is the InChIKey of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone?
The InChIKey is ZMRVFTKMHVFUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-17(2,3)12-8-11(14(20)16-19-6-7-22-16)9-13-15(12)21-10-18(13,4)5/h6-9H,10H2,1-5H3.
What are the key properties of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone?
(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone has a molecular weight of 315.44 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 10495564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).