(4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

C19H16N2O2S2 — CID 7191484

IUPAC(4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESN#Cc1ccc(COC(=O)CCCSc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16N2O2S2/c20-12-14-7-9-15(10-8-14)13-23-18(22)6-3-11-24-19-21-16-4-1-2-5-17(16)25-19/h1-2,4-5,7-10H,3,6,11,13H2
InChIKeyYNPDZNUWIWCLSA-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.78
Rot. Bonds7

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

(4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (PubChem CID 7191484) has the molecular formula C19H16N2O2S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
PubChem CID7191484
Molecular FormulaC19H16N2O2S2
Molecular Weight368.48 g/mol
Exact Mass368.07
IUPAC Name(4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESN#Cc1ccc(COC(=O)CCCSc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16N2O2S2/c20-12-14-7-9-15(10-8-14)13-23-18(22)6-3-11-24-19-21-16-4-1-2-5-17(16)25-19/h1-2,4-5,7-10H,3,6,11,13H2
InChIKeyYNPDZNUWIWCLSA-UHFFFAOYSA-N
XLogP4.78
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
CID 156786686
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-[3-(4-cyanophenyl)propanoyl]benzohydrazide
CID 25393773
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
(4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate
CID 46811628
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 16500311
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191466
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 16500321
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 16500323
(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 4783147
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 8578622

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The IUPAC name of (4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (CID 7191484) is (4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for (4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for (4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is N#Cc1ccc(COC(=O)CCCSc2nc3ccccc3s2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The InChIKey is YNPDZNUWIWCLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S2/c20-12-14-7-9-15(10-8-14)13-23-18(22)6-3-11-24-19-21-16-4-1-2-5-17(16)25-19/h1-2,4-5,7-10H,3,6,11,13H2.
What are the key properties of (4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
(4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate has a molecular weight of 368.48 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 7191484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).