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

C23H29BN2O6S — CID 170813247

IUPACethyl 2-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C23H29BN2O6S/c1-6-29-20(27)18-14-25-19(33-18)12-17(24-31-22(2,3)23(4,5)32-24)13-26-21(28)30-15-16-10-8-7-9-11-16/h7-12,14H,6,13,15H2,1-5H3,(H,26,28)
InChIKeyDYGXSOQXJCYTRI-UHFFFAOYSA-N
MW472.37 g/mol
LogP4.26
Rot. Bonds8

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

ethyl 2-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate (PubChem CID 170813247) has the molecular formula C23H29BN2O6S and a molecular weight of 472.37 g/mol. Its IUPAC name is ethyl 2-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
PubChem CID170813247
Molecular FormulaC23H29BN2O6S
Molecular Weight472.37 g/mol
Exact Mass472.18
IUPAC Nameethyl 2-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C23H29BN2O6S/c1-6-29-20(27)18-14-25-19(33-18)12-17(24-31-22(2,3)23(4,5)32-24)13-26-21(28)30-15-16-10-8-7-9-11-16/h7-12,14H,6,13,15H2,1-5H3,(H,26,28)
InChIKeyDYGXSOQXJCYTRI-UHFFFAOYSA-N
XLogP4.26
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812344
benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813745
benzyl N-[3-(5-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812305
benzyl N-[3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812777
benzyl N-[3-(6-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812314
benzyl N-[3-(5-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812509
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate
CID 170813219
benzyl N-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812348
benzyl N-[3-[5-(hydroxymethyl)-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812624
benzyl N-[3-(5-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812511
benzyl N-[3-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813840
benzyl N-[3-(2,4-dichloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812526

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(phenylmethoxycarbonylamino)-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 2-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate (CID 170813247) is ethyl 2-[3-(phenylmethoxycarbonylamino)-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 2-[3-(phenylmethoxycarbonylamino)-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 2-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of ethyl 2-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate?
The InChIKey is DYGXSOQXJCYTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN2O6S/c1-6-29-20(27)18-14-25-19(33-18)12-17(24-31-22(2,3)23(4,5)32-24)13-26-21(28)30-15-16-10-8-7-9-11-16/h7-12,14H,6,13,15H2,1-5H3,(H,26,28).
What are the key properties of ethyl 2-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(phenylmethoxycarbonylamino)-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 472.37 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(phenylmethoxycarbonylamino)-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 170813247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).