3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide

C16H12BrFN2O3S — CID 112809559

IUPAC3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide
SMILESO=C(Nc1ccc(Br)cc1F)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C16H12BrFN2O3S/c17-8-5-6-10(9(18)7-8)19-15(23)13(21)14(22)16-20-11-3-1-2-4-12(11)24-16/h1-7,13-14,21-22H,(H,19,23)
InChIKeyQNDVZNFUOBKFEV-UHFFFAOYSA-N
MW411.25 g/mol
LogP3.23
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide

3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide (PubChem CID 112809559) has the molecular formula C16H12BrFN2O3S and a molecular weight of 411.25 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide
PubChem CID112809559
Molecular FormulaC16H12BrFN2O3S
Molecular Weight411.25 g/mol
Exact Mass409.97
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide
SMILESO=C(Nc1ccc(Br)cc1F)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C16H12BrFN2O3S/c17-8-5-6-10(9(18)7-8)19-15(23)13(21)14(22)16-20-11-3-1-2-4-12(11)24-16/h1-7,13-14,21-22H,(H,19,23)
InChIKeyQNDVZNFUOBKFEV-UHFFFAOYSA-N
XLogP3.23
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 38810609
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide
CID 112811668
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 8801647
3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide
CID 110879660
1-[2-(1,3-benzothiazol-2-yl)propyl]-3-(2,4-difluorophenyl)urea
CID 86861240
N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-fluoroaniline
CID 43555330
3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide
CID 112797370
N-(4-bromo-2-fluorophenyl)-2-methoxy-2-phenylacetamide
CID 2956612
3-(4-bromo-2-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897183
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-propylcyclopropyl)propanamide
CID 110016057
3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide
CID 110015940
N-(4-bromo-2-fluorophenyl)-2-quinoxalin-2-yloxyacetamide
CID 2124321

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide (CID 112809559) is 3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide is O=C(Nc1ccc(Br)cc1F)C(O)C(O)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide?
The InChIKey is QNDVZNFUOBKFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O3S/c17-8-5-6-10(9(18)7-8)19-15(23)13(21)14(22)16-20-11-3-1-2-4-12(11)24-16/h1-7,13-14,21-22H,(H,19,23).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide?
3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide has a molecular weight of 411.25 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide is sourced from PubChem (CID 112809559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).