methyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate

C20H24BNO4S — CID 90286251

IUPACmethyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)s2)CC1
InChIInChI=1S/C20H24BNO4S/c1-18(2)19(3,4)26-21(25-18)14-8-6-13(7-9-14)15-12-22-16(27-15)20(10-11-20)17(23)24-5/h6-9,12H,10-11H2,1-5H3
InChIKeyXNEINKKBSAYVTB-UHFFFAOYSA-N
MW385.29 g/mol
LogP3.31
Rot. Bonds4

About methyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate

methyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate (PubChem CID 90286251) has the molecular formula C20H24BNO4S and a molecular weight of 385.29 g/mol. Its IUPAC name is methyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate
PubChem CID90286251
Molecular FormulaC20H24BNO4S
Molecular Weight385.29 g/mol
Exact Mass385.15
IUPAC Namemethyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)s2)CC1
InChIInChI=1S/C20H24BNO4S/c1-18(2)19(3,4)26-21(25-18)14-8-6-13(7-9-14)15-12-22-16(27-15)20(10-11-20)17(23)24-5/h6-9,12H,10-11H2,1-5H3
InChIKeyXNEINKKBSAYVTB-UHFFFAOYSA-N
XLogP3.31
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 123319492
methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265894
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766
CID 166555025
CID 166555025
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 68742134
methyl (2S)-2-amino-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 75487352
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 142321910
5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazole
CID 151741063
methyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265877
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419
methyl 1-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylate
CID 79733976

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate (CID 90286251) is methyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)s2)CC1.
What is the InChIKey of methyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate?
The InChIKey is XNEINKKBSAYVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BNO4S/c1-18(2)19(3,4)26-21(25-18)14-8-6-13(7-9-14)15-12-22-16(27-15)20(10-11-20)17(23)24-5/h6-9,12H,10-11H2,1-5H3.
What are the key properties of methyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate?
methyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate has a molecular weight of 385.29 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90286251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).