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

C17H19BClNO3S — CID 91901647

IUPAC(2-chlorophenyl)-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methanone
SMILESCc1nc(C(=O)c2ccccc2Cl)sc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H19BClNO3S/c1-10-14(18-22-16(2,3)17(4,5)23-18)24-15(20-10)13(21)11-8-6-7-9-12(11)19/h6-9H,1-5H3
InChIKeyXTULVOKLQSQOPQ-UHFFFAOYSA-N
MW363.68 g/mol
LogP3.64
Rot. Bonds3

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

(2-chlorophenyl)-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methanone (PubChem CID 91901647) has the molecular formula C17H19BClNO3S and a molecular weight of 363.68 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methanone
PubChem CID91901647
Molecular FormulaC17H19BClNO3S
Molecular Weight363.68 g/mol
Exact Mass363.09
IUPAC Name(2-chlorophenyl)-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methanone
SMILESCc1nc(C(=O)c2ccccc2Cl)sc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H19BClNO3S/c1-10-14(18-22-16(2,3)17(4,5)23-18)24-15(20-10)13(21)11-8-6-7-9-12(11)19/h6-9H,1-5H3
InChIKeyXTULVOKLQSQOPQ-UHFFFAOYSA-N
XLogP3.64
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.68
LogP ≤ 53.64
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 (2-chlorophenyl)-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methanone (CID 91901647) is (2-chlorophenyl)-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methanone is Cc1nc(C(=O)c2ccccc2Cl)sc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (2-chlorophenyl)-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methanone?
The InChIKey is XTULVOKLQSQOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BClNO3S/c1-10-14(18-22-16(2,3)17(4,5)23-18)24-15(20-10)13(21)11-8-6-7-9-12(11)19/h6-9H,1-5H3.
What are the key properties of (2-chlorophenyl)-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methanone?
(2-chlorophenyl)-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methanone has a molecular weight of 363.68 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 91901647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).