N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide

C22H17ClN2O2S — CID 16549812

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide
SMILESCC(Oc1cccc(Cl)c1)C(=O)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C22H17ClN2O2S/c1-14(27-16-8-6-7-15(23)13-16)21(26)24-18-10-3-2-9-17(18)22-25-19-11-4-5-12-20(19)28-22/h2-14H,1H3,(H,24,26)
InChIKeyDNBMSKURJDQGIZ-UHFFFAOYSA-N
MW408.91 g/mol
LogP6.02
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide (PubChem CID 16549812) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide
PubChem CID16549812
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide
SMILESCC(Oc1cccc(Cl)c1)C(=O)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C22H17ClN2O2S/c1-14(27-16-8-6-7-15(23)13-16)21(26)24-18-10-3-2-9-17(18)22-25-19-11-4-5-12-20(19)28-22/h2-14H,1H3,(H,24,26)
InChIKeyDNBMSKURJDQGIZ-UHFFFAOYSA-N
XLogP6.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)acetamide
CID 42999622
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25125097
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(3-methoxyphenyl)methoxy]propanamide
CID 55686685
(2S)-2-(3-chlorophenoxy)-N-(2-chlorophenyl)propanamide
CID 966242
(2R)-2-(3-chlorophenoxy)-N-naphthalen-1-ylpropanamide
CID 966274
(2R)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1107338
(2R)-N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-phenoxypropanamide
CID 51696287
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3530730
(2R)-2-(3-chlorophenoxy)-N-(2-fluorophenyl)propanamide
CID 848384
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R)-butan-2-yl]oxybenzamide
CID 40634821
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 2067664
2-[2-(3-chlorophenoxy)propanoylamino]benzoic acid
CID 2975075

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide (CID 16549812) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide is CC(Oc1cccc(Cl)c1)C(=O)Nc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide?
The InChIKey is DNBMSKURJDQGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c1-14(27-16-8-6-7-15(23)13-16)21(26)24-18-10-3-2-9-17(18)22-25-19-11-4-5-12-20(19)28-22/h2-14H,1H3,(H,24,26).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide has a molecular weight of 408.91 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide is sourced from PubChem (CID 16549812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).