3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid

C18H21BN2O7S — CID 142514014

IUPAC3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1c(OC2CN(C(Cc3cccs3)=NO)C2)ccc(CCB(O)O)c1O
InChIInChI=1S/C18H21BN2O7S/c22-17-11(5-6-19(25)26)3-4-14(16(17)18(23)24)28-12-9-21(10-12)15(20-27)8-13-2-1-7-29-13/h1-4,7,12,22,25-27H,5-6,8-10H2,(H,23,24)
InChIKeyHCPWTHDVBQCXMD-UHFFFAOYSA-N
MW420.25 g/mol
LogP1.26
Rot. Bonds8

About 3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid

3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid (PubChem CID 142514014) has the molecular formula C18H21BN2O7S and a molecular weight of 420.25 g/mol. Its IUPAC name is 3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid
PubChem CID142514014
Molecular FormulaC18H21BN2O7S
Molecular Weight420.25 g/mol
Exact Mass420.12
IUPAC Name3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1c(OC2CN(C(Cc3cccs3)=NO)C2)ccc(CCB(O)O)c1O
InChIInChI=1S/C18H21BN2O7S/c22-17-11(5-6-19(25)26)3-4-14(16(17)18(23)24)28-12-9-21(10-12)15(20-27)8-13-2-1-7-29-13/h1-4,7,12,22,25-27H,5-6,8-10H2,(H,23,24)
InChIKeyHCPWTHDVBQCXMD-UHFFFAOYSA-N
XLogP1.26
TPSA143.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid (CID 142514014) is 3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid is O=C(O)c1c(OC2CN(C(Cc3cccs3)=NO)C2)ccc(CCB(O)O)c1O.
What is the InChIKey of 3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid?
The InChIKey is HCPWTHDVBQCXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN2O7S/c22-17-11(5-6-19(25)26)3-4-14(16(17)18(23)24)28-12-9-21(10-12)15(20-27)8-13-2-1-7-29-13/h1-4,7,12,22,25-27H,5-6,8-10H2,(H,23,24).
What are the key properties of 3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid?
3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid has a molecular weight of 420.25 g/mol, XLogP of 1.26, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 142514014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).