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

C17H20BNO3S — CID 91901639

IUPAC[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-phenylmethanone
SMILESCc1nc(C(=O)c2ccccc2)sc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H20BNO3S/c1-11-14(18-21-16(2,3)17(4,5)22-18)23-15(19-11)13(20)12-9-7-6-8-10-12/h6-10H,1-5H3
InChIKeyLCJQFHBSHJRTBC-UHFFFAOYSA-N
MW329.23 g/mol
LogP2.98
Rot. Bonds3

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

[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-phenylmethanone (PubChem CID 91901639) has the molecular formula C17H20BNO3S and a molecular weight of 329.23 g/mol. Its IUPAC name is [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-phenylmethanone
PubChem CID91901639
Molecular FormulaC17H20BNO3S
Molecular Weight329.23 g/mol
Exact Mass329.13
IUPAC Name[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-phenylmethanone
SMILESCc1nc(C(=O)c2ccccc2)sc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H20BNO3S/c1-11-14(18-21-16(2,3)17(4,5)22-18)23-15(19-11)13(20)12-9-7-6-8-10-12/h6-10H,1-5H3
InChIKeyLCJQFHBSHJRTBC-UHFFFAOYSA-N
XLogP2.98
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-phenylmethanone?
The IUPAC name of [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-phenylmethanone (CID 91901639) is [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-phenylmethanone.
What is the SMILES notation for [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-phenylmethanone?
The canonical SMILES for [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-phenylmethanone is Cc1nc(C(=O)c2ccccc2)sc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-phenylmethanone?
The InChIKey is LCJQFHBSHJRTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO3S/c1-11-14(18-21-16(2,3)17(4,5)22-18)23-15(19-11)13(20)12-9-7-6-8-10-12/h6-10H,1-5H3.
What are the key properties of [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-phenylmethanone?
[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-phenylmethanone has a molecular weight of 329.23 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]-phenylmethanone is sourced from PubChem (CID 91901639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).