propyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid

C13H21BN2O4S — CID 141272545

IUPACpropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid
SMILESCCCN(C(=O)O)c1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C13H21BN2O4S/c1-6-7-16(11(17)18)10-15-8-9(21-10)14-19-12(2,3)13(4,5)20-14/h8H,6-7H2,1-5H3,(H,17,18)
InChIKeyPIEKHJLUJWWJCF-UHFFFAOYSA-N
MW312.20 g/mol
LogP2.34
Rot. Bonds4

About propyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid

propyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid (PubChem CID 141272545) has the molecular formula C13H21BN2O4S and a molecular weight of 312.20 g/mol. Its IUPAC name is propyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

Compound Namepropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid
PubChem CID141272545
Molecular FormulaC13H21BN2O4S
Molecular Weight312.20 g/mol
Exact Mass312.13
IUPAC Namepropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid
SMILESCCCN(C(=O)O)c1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C13H21BN2O4S/c1-6-7-16(11(17)18)10-15-8-9(21-10)14-19-12(2,3)13(4,5)20-14/h8H,6-7H2,1-5H3,(H,17,18)
InChIKeyPIEKHJLUJWWJCF-UHFFFAOYSA-N
XLogP2.34
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 52.34
H-Bond Donors ≤ 51
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 propyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid?
The IUPAC name of propyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid (CID 141272545) is propyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid.
What is the SMILES notation for propyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid?
The canonical SMILES for propyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid is CCCN(C(=O)O)c1ncc(B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of propyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid?
The InChIKey is PIEKHJLUJWWJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2O4S/c1-6-7-16(11(17)18)10-15-8-9(21-10)14-19-12(2,3)13(4,5)20-14/h8H,6-7H2,1-5H3,(H,17,18).
What are the key properties of propyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid?
propyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 312.20 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 141272545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).