[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid

C10H10BClN2O2S — CID 168583966

IUPAC[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid
SMILESOB(O)c1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C10H10BClN2O2S/c12-10-14-6-9(17-10)5-13-8-3-1-7(2-4-8)11(15)16/h1-4,6,13,15-16H,5H2
InChIKeyUZZZPQQHRXJYKK-UHFFFAOYSA-N
MW268.53 g/mol
LogP1.09
Rot. Bonds4

About [4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid

[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid (PubChem CID 168583966) has the molecular formula C10H10BClN2O2S and a molecular weight of 268.53 g/mol. Its IUPAC name is [4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid
PubChem CID168583966
Molecular FormulaC10H10BClN2O2S
Molecular Weight268.53 g/mol
Exact Mass268.02
IUPAC Name[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid
SMILESOB(O)c1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C10H10BClN2O2S/c12-10-14-6-9(17-10)5-13-8-3-1-7(2-4-8)11(15)16/h1-4,6,13,15-16H,5H2
InChIKeyUZZZPQQHRXJYKK-UHFFFAOYSA-N
XLogP1.09
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.53
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(difluoromethyl)aniline
CID 168580395
1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 168581662
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-methylacetamide
CID 168583841
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline
CID 168583829
4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol
CID 168580131
2,6-dichloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenol
CID 168580497
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline
CID 168582409
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142
4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168583965

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid?
The IUPAC name of [4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid (CID 168583966) is [4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid.
What is the SMILES notation for [4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid?
The canonical SMILES for [4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid is OB(O)c1ccc(NCc2cnc(Cl)s2)cc1.
What is the InChIKey of [4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid?
The InChIKey is UZZZPQQHRXJYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BClN2O2S/c12-10-14-6-9(17-10)5-13-8-3-1-7(2-4-8)11(15)16/h1-4,6,13,15-16H,5H2.
What are the key properties of [4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid?
[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid has a molecular weight of 268.53 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid is sourced from PubChem (CID 168583966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).