N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide

C23H20FN3O2S2 — CID 18582514

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc2nc(N(Cc3cccnc3)C(=O)CSc3ccc(F)cc3)sc2c1
InChIInChI=1S/C23H20FN3O2S2/c1-2-29-18-7-10-20-21(12-18)31-23(26-20)27(14-16-4-3-11-25-13-16)22(28)15-30-19-8-5-17(24)6-9-19/h3-13H,2,14-15H2,1H3
InChIKeyKYLOJZZLUYYQNK-UHFFFAOYSA-N
MW453.56 g/mol
LogP5.55
Rot. Bonds8

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 18582514) has the molecular formula C23H20FN3O2S2 and a molecular weight of 453.56 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
PubChem CID18582514
Molecular FormulaC23H20FN3O2S2
Molecular Weight453.56 g/mol
Exact Mass453.10
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc2nc(N(Cc3cccnc3)C(=O)CSc3ccc(F)cc3)sc2c1
InChIInChI=1S/C23H20FN3O2S2/c1-2-29-18-7-10-20-21(12-18)31-23(26-20)27(14-16-4-3-11-25-13-16)22(28)15-30-19-8-5-17(24)6-9-19/h3-13H,2,14-15H2,1H3
InChIKeyKYLOJZZLUYYQNK-UHFFFAOYSA-N
XLogP5.55
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide (CID 18582514) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc2nc(N(Cc3cccnc3)C(=O)CSc3ccc(F)cc3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is KYLOJZZLUYYQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S2/c1-2-29-18-7-10-20-21(12-18)31-23(26-20)27(14-16-4-3-11-25-13-16)22(28)15-30-19-8-5-17(24)6-9-19/h3-13H,2,14-15H2,1H3.
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 453.56 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 18582514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).