tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate

C26H24N2O2S2 — CID 131985784

IUPACtert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1ccc2cnsc2c1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C26H24N2O2S2/c1-25(2,3)30-24(29)26(4,5)31-21-13-11-17-15-28-32-23(17)22(21)20-12-10-16(14-27)18-8-6-7-9-19(18)20/h6-13,15H,1-5H3
InChIKeyYHAXFOXFIZLTJU-UHFFFAOYSA-N
MW460.62 g/mol
LogP7.20
Rot. Bonds4

About tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate

tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate (PubChem CID 131985784) has the molecular formula C26H24N2O2S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate
PubChem CID131985784
Molecular FormulaC26H24N2O2S2
Molecular Weight460.62 g/mol
Exact Mass460.13
IUPAC Nametert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1ccc2cnsc2c1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C26H24N2O2S2/c1-25(2,3)30-24(29)26(4,5)31-21-13-11-17-15-28-32-23(17)22(21)20-12-10-16(14-27)18-8-6-7-9-19(18)20/h6-13,15H,1-5H3
InChIKeyYHAXFOXFIZLTJU-UHFFFAOYSA-N
XLogP7.20
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate with MolForge

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Related Compounds

4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carbonitrile
CID 131985771
2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate
CID 172675950
7-methyl-1,2-benzothiazole-6-carbonitrile
CID 130064190
4-(2-hydroxynaphthalen-1-yl)naphthalene-1-carbonitrile
CID 131985794
methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate
CID 122582211
tert-butyl 2-[[7-(4-isocyanophenyl)-2-methyl-1,3-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate
CID 159061603
ethyl 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2-methylpropanoate
CID 122582158
tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate
CID 59983489
2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate
CID 159967750
tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate
CID 166368688
sodium 3-(4-cyanonaphthalen-1-yl)-1-methylpyrrolo[3,2-b]pyridine-2-thiolate
CID 175118989
4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile
CID 130328145

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate (CID 131985784) is tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Sc1ccc2cnsc2c1-c1ccc(C#N)c2ccccc12.
What is the InChIKey of tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is YHAXFOXFIZLTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S2/c1-25(2,3)30-24(29)26(4,5)31-21-13-11-17-15-28-32-23(17)22(21)20-12-10-16(14-27)18-8-6-7-9-19(18)20/h6-13,15H,1-5H3.
What are the key properties of tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate?
tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 460.62 g/mol, XLogP of 7.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 131985784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).