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

C19H25BN2O2S2 — CID 170803899

IUPAC3-[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
SMILESCc1sc(N)nc1-c1ccc(C=C(CS)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H25BN2O2S2/c1-12-16(22-17(21)26-12)14-8-6-13(7-9-14)10-15(11-25)20-23-18(2,3)19(4,5)24-20/h6-10,25H,11H2,1-5H3,(H2,21,22)
InChIKeyFXSQCYUUJOHIKE-UHFFFAOYSA-N
MW388.37 g/mol
LogP4.65
Rot. Bonds4

About 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

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 (PubChem CID 170803899) has the molecular formula C19H25BN2O2S2 and a molecular weight of 388.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID170803899
Molecular FormulaC19H25BN2O2S2
Molecular Weight388.37 g/mol
Exact Mass388.15
IUPAC Name3-[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
SMILESCc1sc(N)nc1-c1ccc(C=C(CS)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H25BN2O2S2/c1-12-16(22-17(21)26-12)14-8-6-13(7-9-14)10-15(11-25)20-23-18(2,3)19(4,5)24-20/h6-10,25H,11H2,1-5H3,(H2,21,22)
InChIKeyFXSQCYUUJOHIKE-UHFFFAOYSA-N
XLogP4.65
TPSA57.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
3-(6-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802559
3-[4-(1H-pyrazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803707
3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802552
3-[4-(methylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802811
ethyl 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetate
CID 170803811
4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol
CID 170479271
N-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide
CID 170803510
2-chloro-1-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170803376
3-(3-amino-6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802719
ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170803860
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(3,4,5-trichlorophenyl)prop-2-ene-1-thiol
CID 170802890

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc(N)nc1-c1ccc(C=C(CS)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 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?
The InChIKey is FXSQCYUUJOHIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O2S2/c1-12-16(22-17(21)26-12)14-8-6-13(7-9-14)10-15(11-25)20-23-18(2,3)19(4,5)24-20/h6-10,25H,11H2,1-5H3,(H2,21,22).
What are the key properties of 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?
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 has a molecular weight of 388.37 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170803899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).