N-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide

C13H12BrClN2O2S — CID 68866178

IUPACN-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide
SMILESCC(O)(c1nccs1)c1cc(Br)ccc1NC(=O)CCl
InChIInChI=1S/C13H12BrClN2O2S/c1-13(19,12-16-4-5-20-12)9-6-8(14)2-3-10(9)17-11(18)7-15/h2-6,19H,7H2,1H3,(H,17,18)
InChIKeyVHIHWKZMXYTOQY-UHFFFAOYSA-N
MW375.68 g/mol
LogP3.34
Rot. Bonds4

About N-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide

N-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide (PubChem CID 68866178) has the molecular formula C13H12BrClN2O2S and a molecular weight of 375.68 g/mol. Its IUPAC name is N-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide
PubChem CID68866178
Molecular FormulaC13H12BrClN2O2S
Molecular Weight375.68 g/mol
Exact Mass373.95
IUPAC NameN-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide
SMILESCC(O)(c1nccs1)c1cc(Br)ccc1NC(=O)CCl
InChIInChI=1S/C13H12BrClN2O2S/c1-13(19,12-16-4-5-20-12)9-6-8(14)2-3-10(9)17-11(18)7-15/h2-6,19H,7H2,1H3,(H,17,18)
InChIKeyVHIHWKZMXYTOQY-UHFFFAOYSA-N
XLogP3.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.68
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-bromo-2-(1-hydroxy-1-thiophen-2-ylethyl)phenyl]-2-chloroacetamide
CID 68864161
N-[4-bromo-2-(trifluoromethyl)phenyl]-2-chloroacetamide
CID 2779486
N-[4-bromo-2-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]-2-chloroacetamide
CID 68977017
N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide
CID 18630154
2-chloro-N-[2-(1,3-thiazol-2-yl)butan-2-yl]acetamide
CID 146085866
N-(2-amino-4-bromophenyl)-2-chloroacetamide
CID 66911433
2-chloro-N-(2,5-dibromophenyl)acetamide
CID 3433301
N-[4-bromo-2-(trifluoromethyl)phenyl]-3-(tert-butylamino)propanamide
CID 60851337
2,5-dibromo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]benzamide
CID 104919793
5-bromo-2-[(2-chloroacetyl)amino]benzamide
CID 12031979
N-(4-bromo-2-methylphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 43320043
N-(5-bromo-2-methylphenyl)-4-chlorobutanamide
CID 63307861

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide?
The IUPAC name of N-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide (CID 68866178) is N-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide.
What is the SMILES notation for N-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide?
The canonical SMILES for N-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide is CC(O)(c1nccs1)c1cc(Br)ccc1NC(=O)CCl.
What is the InChIKey of N-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide?
The InChIKey is VHIHWKZMXYTOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O2S/c1-13(19,12-16-4-5-20-12)9-6-8(14)2-3-10(9)17-11(18)7-15/h2-6,19H,7H2,1H3,(H,17,18).
What are the key properties of N-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide?
N-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide has a molecular weight of 375.68 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]phenyl]-2-chloroacetamide is sourced from PubChem (CID 68866178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).