4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate

C14H20BN2O4S- — CID 170814233

IUPAC4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate
SMILESCNCC(=Cc1csc(C(=O)[O-])n1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H21BN2O4S/c1-13(2)14(3,4)21-15(20-13)9(7-16-5)6-10-8-22-11(17-10)12(18)19/h6,8,16H,7H2,1-5H3,(H,18,19)/p-1
InChIKeyZRNNWZPEHRZVEM-UHFFFAOYSA-M
MW323.20 g/mol
LogP0.74
Rot. Bonds5

About 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate

4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate (PubChem CID 170814233) has the molecular formula C14H20BN2O4S- and a molecular weight of 323.20 g/mol. Its IUPAC name is 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Name4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate
PubChem CID170814233
Molecular FormulaC14H20BN2O4S-
Molecular Weight323.20 g/mol
Exact Mass323.12
IUPAC Name4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate
SMILESCNCC(=Cc1csc(C(=O)[O-])n1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H21BN2O4S/c1-13(2)14(3,4)21-15(20-13)9(7-16-5)6-10-8-22-11(17-10)12(18)19/h6,8,16H,7H2,1-5H3,(H,18,19)/p-1
InChIKeyZRNNWZPEHRZVEM-UHFFFAOYSA-M
XLogP0.74
TPSA83.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol
CID 170813977
6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxamide
CID 170814466
6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
CID 170814559
N-methyl-3-(5-methylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813866
3-(5-bromopyrazin-2-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815372
N-[3-(4-formyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807460
6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine
CID 170814597
3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815378
N-methyl-3-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813876
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde
CID 170813909
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-4-yl)prop-2-enyl]acetamide
CID 170807346
3-(1H-imidazol-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813860

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate (CID 170814233) is 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate is CNCC(=Cc1csc(C(=O)[O-])n1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate?
The InChIKey is ZRNNWZPEHRZVEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21BN2O4S/c1-13(2)14(3,4)21-15(20-13)9(7-16-5)6-10-8-22-11(17-10)12(18)19/h6,8,16H,7H2,1-5H3,(H,18,19)/p-1.
What are the key properties of 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate?
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate has a molecular weight of 323.20 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 170814233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).