methyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate

C20H18N2O2S2 — CID 121461371

IUPACmethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate
SMILESCOC(=O)C(Sc1ccc2cnsc2c1-c1ccc(C#N)cc1)C(C)C
InChIInChI=1S/C20H18N2O2S2/c1-12(2)18(20(23)24-3)25-16-9-8-15-11-22-26-19(15)17(16)14-6-4-13(10-21)5-7-14/h4-9,11-12,18H,1-3H3
InChIKeyBHZKAJYXIOOFAZ-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.12
Rot. Bonds5

About methyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate

methyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate (PubChem CID 121461371) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is methyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate
PubChem CID121461371
Molecular FormulaC20H18N2O2S2
Molecular Weight382.51 g/mol
Exact Mass382.08
IUPAC Namemethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate
SMILESCOC(=O)C(Sc1ccc2cnsc2c1-c1ccc(C#N)cc1)C(C)C
InChIInChI=1S/C20H18N2O2S2/c1-12(2)18(20(23)24-3)25-16-9-8-15-11-22-26-19(15)17(16)14-6-4-13(10-21)5-7-14/h4-9,11-12,18H,1-3H3
InChIKeyBHZKAJYXIOOFAZ-UHFFFAOYSA-N
XLogP5.12
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate (CID 121461371) is methyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate is COC(=O)C(Sc1ccc2cnsc2c1-c1ccc(C#N)cc1)C(C)C.
What is the InChIKey of methyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate?
The InChIKey is BHZKAJYXIOOFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S2/c1-12(2)18(20(23)24-3)25-16-9-8-15-11-22-26-19(15)17(16)14-6-4-13(10-21)5-7-14/h4-9,11-12,18H,1-3H3.
What are the key properties of methyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate?
methyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate has a molecular weight of 382.51 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate is sourced from PubChem (CID 121461371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).