N-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide

C22H25ClN2O2S — CID 142673911

IUPACN-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)Nc1cc(Cl)cc(-c2nc3ccccc3s2)c1O)CC(C)(C)C
InChIInChI=1S/C22H25ClN2O2S/c1-13(12-22(2,3)4)9-19(26)24-17-11-14(23)10-15(20(17)27)21-25-16-7-5-6-8-18(16)28-21/h5-8,10-11,13,27H,9,12H2,1-4H3,(H,24,26)
InChIKeyVVVJPODKJFOXQC-UHFFFAOYSA-N
MW416.97 g/mol
LogP6.72
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide

N-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide (PubChem CID 142673911) has the molecular formula C22H25ClN2O2S and a molecular weight of 416.97 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide
PubChem CID142673911
Molecular FormulaC22H25ClN2O2S
Molecular Weight416.97 g/mol
Exact Mass416.13
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)Nc1cc(Cl)cc(-c2nc3ccccc3s2)c1O)CC(C)(C)C
InChIInChI=1S/C22H25ClN2O2S/c1-13(12-22(2,3)4)9-19(26)24-17-11-14(23)10-15(20(17)27)21-25-16-7-5-6-8-18(16)28-21/h5-8,10-11,13,27H,9,12H2,1-4H3,(H,24,26)
InChIKeyVVVJPODKJFOXQC-UHFFFAOYSA-N
XLogP6.72
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]butanamide
CID 918649
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid
CID 131973516
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-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-2,2-dimethylpropanamide
CID 17100705
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1362904
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-3-ylbutanamide
CID 119687328
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide
CID 135477376
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-2-(4-tert-butylphenoxy)acetamide
CID 3942758
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide
CID 16549812

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide (CID 142673911) is N-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide is CC(CC(=O)Nc1cc(Cl)cc(-c2nc3ccccc3s2)c1O)CC(C)(C)C.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide?
The InChIKey is VVVJPODKJFOXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S/c1-13(12-22(2,3)4)9-19(26)24-17-11-14(23)10-15(20(17)27)21-25-16-7-5-6-8-18(16)28-21/h5-8,10-11,13,27H,9,12H2,1-4H3,(H,24,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide?
N-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide has a molecular weight of 416.97 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 142673911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).