1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one

C23H27NO3S2 — CID 91330653

IUPAC1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one
SMILESCc1c(OCCCCSc2nc3ccccc3s2)ccc(CC(=O)C(C)C)c1O
InChIInChI=1S/C23H27NO3S2/c1-15(2)19(25)14-17-10-11-20(16(3)22(17)26)27-12-6-7-13-28-23-24-18-8-4-5-9-21(18)29-23/h4-5,8-11,15,26H,6-7,12-14H2,1-3H3
InChIKeyRGGLWYIOWSEILM-UHFFFAOYSA-N
MW429.61 g/mol
LogP6.03
Rot. Bonds10

About 1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one

1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one (PubChem CID 91330653) has the molecular formula C23H27NO3S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one
PubChem CID91330653
Molecular FormulaC23H27NO3S2
Molecular Weight429.61 g/mol
Exact Mass429.14
IUPAC Name1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one
SMILESCc1c(OCCCCSc2nc3ccccc3s2)ccc(CC(=O)C(C)C)c1O
InChIInChI=1S/C23H27NO3S2/c1-15(2)19(25)14-17-10-11-20(16(3)22(17)26)27-12-6-7-13-28-23-24-18-8-4-5-9-21(18)29-23/h4-5,8-11,15,26H,6-7,12-14H2,1-3H3
InChIKeyRGGLWYIOWSEILM-UHFFFAOYSA-N
XLogP6.03
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate
CID 59245507
3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
CID 156786686
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 160953355
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide
CID 3117821
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
CID 22633593
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191466

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one (CID 91330653) is 1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one is Cc1c(OCCCCSc2nc3ccccc3s2)ccc(CC(=O)C(C)C)c1O.
What is the InChIKey of 1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one?
The InChIKey is RGGLWYIOWSEILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S2/c1-15(2)19(25)14-17-10-11-20(16(3)22(17)26)27-12-6-7-13-28-23-24-18-8-4-5-9-21(18)29-23/h4-5,8-11,15,26H,6-7,12-14H2,1-3H3.
What are the key properties of 1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one?
1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one has a molecular weight of 429.61 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one is sourced from PubChem (CID 91330653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).