benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

C24H21NO2S2 — CID 7191456

IUPACbenzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESO=C(CCCSc1nc2ccccc2s1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21NO2S2/c26-22(16-9-17-28-24-25-20-14-7-8-15-21(20)29-24)27-23(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,23H,9,16-17H2
InChIKeyJASNVUKZDYMWCK-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.50
Rot. Bonds8

About benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (PubChem CID 7191456) has the molecular formula C24H21NO2S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Namebenzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
PubChem CID7191456
Molecular FormulaC24H21NO2S2
Molecular Weight419.57 g/mol
Exact Mass419.10
IUPAC Namebenzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESO=C(CCCSc1nc2ccccc2s1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21NO2S2/c26-22(16-9-17-28-24-25-20-14-7-8-15-21(20)29-24)27-23(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,23H,9,16-17H2
InChIKeyJASNVUKZDYMWCK-UHFFFAOYSA-N
XLogP6.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191466
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
CID 156786686
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
(4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191484
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate
CID 2731993
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide
CID 22592228

Frequently Asked Questions

What is the IUPAC name of benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The IUPAC name of benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (CID 7191456) is benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is O=C(CCCSc1nc2ccccc2s1)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The InChIKey is JASNVUKZDYMWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2S2/c26-22(16-9-17-28-24-25-20-14-7-8-15-21(20)29-24)27-23(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,23H,9,16-17H2.
What are the key properties of benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate has a molecular weight of 419.57 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 7191456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).