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

C16H24BNO4S2 — CID 170803651

IUPACethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C=C(CS)B2OC(C)(C)C(C)(C)O2)nc1C
InChIInChI=1S/C16H24BNO4S2/c1-7-20-14(19)13-10(2)18-12(24-13)8-11(9-23)17-21-15(3,4)16(5,6)22-17/h8,23H,7,9H2,1-6H3
InChIKeyRLNONCQTDAJZNO-UHFFFAOYSA-N
MW369.32 g/mol
LogP3.57
Rot. Bonds5

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

ethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate (PubChem CID 170803651) has the molecular formula C16H24BNO4S2 and a molecular weight of 369.32 g/mol. Its IUPAC name is ethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
PubChem CID170803651
Molecular FormulaC16H24BNO4S2
Molecular Weight369.32 g/mol
Exact Mass369.12
IUPAC Nameethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C=C(CS)B2OC(C)(C)C(C)(C)O2)nc1C
InChIInChI=1S/C16H24BNO4S2/c1-7-20-14(19)13-10(2)18-12(24-13)8-11(9-23)17-21-15(3,4)16(5,6)22-17/h8,23H,7,9H2,1-6H3
InChIKeyRLNONCQTDAJZNO-UHFFFAOYSA-N
XLogP3.57
TPSA57.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170803860
ethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-4-carboxylate
CID 170801845
ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate
CID 169459614
ethyl 2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170803805
ethyl 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetate
CID 170803811
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-ene-1-thiol
CID 170802907
tert-butyl N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809068
3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803899
ethyl 2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15642023
3-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylic acid
CID 170803512
5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide
CID 170803160
5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
CID 170803850

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate (CID 170803651) is ethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C=C(CS)B2OC(C)(C)C(C)(C)O2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate?
The InChIKey is RLNONCQTDAJZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO4S2/c1-7-20-14(19)13-10(2)18-12(24-13)8-11(9-23)17-21-15(3,4)16(5,6)22-17/h8,23H,7,9H2,1-6H3.
What are the key properties of ethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate has a molecular weight of 369.32 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170803651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).