2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide

C17H13BrF2N2O2S2 — CID 18837981

IUPAC2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)Nc1nc2ccc(SC(F)F)cc2s1
InChIInChI=1S/C17H13BrF2N2O2S2/c1-9(24-11-4-2-10(18)3-5-11)15(23)22-17-21-13-7-6-12(25-16(19)20)8-14(13)26-17/h2-9,16H,1H3,(H,21,22,23)
InChIKeyYDBNEOPVRVRRRL-UHFFFAOYSA-N
MW459.34 g/mol
LogP5.78
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide

2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 18837981) has the molecular formula C17H13BrF2N2O2S2 and a molecular weight of 459.34 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide
PubChem CID18837981
Molecular FormulaC17H13BrF2N2O2S2
Molecular Weight459.34 g/mol
Exact Mass457.96
IUPAC Name2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)Nc1nc2ccc(SC(F)F)cc2s1
InChIInChI=1S/C17H13BrF2N2O2S2/c1-9(24-11-4-2-10(18)3-5-11)15(23)22-17-21-13-7-6-12(25-16(19)20)8-14(13)26-17/h2-9,16H,1H3,(H,21,22,23)
InChIKeyYDBNEOPVRVRRRL-UHFFFAOYSA-N
XLogP5.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.34
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide
CID 2398712
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)propanamide
CID 18837926
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)propanamide
CID 18853997
2-(3,5-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18853986
(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 7919906
N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3,4-dimethoxybenzamide
CID 2308587
(2R)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138821
(2S)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138822
(2R)-2-(4-bromophenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7346755
(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 28663164
2-(3-methoxyphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19203932
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide
CID 19219498

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide (CID 18837981) is 2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide is CC(Oc1ccc(Br)cc1)C(=O)Nc1nc2ccc(SC(F)F)cc2s1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is YDBNEOPVRVRRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2N2O2S2/c1-9(24-11-4-2-10(18)3-5-11)15(23)22-17-21-13-7-6-12(25-16(19)20)8-14(13)26-17/h2-9,16H,1H3,(H,21,22,23).
What are the key properties of 2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide?
2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 459.34 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 18837981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).