N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide

C19H18FN3OS2 — CID 119938914

IUPACN-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide
SMILESO=C(CC1CSCCN1)Nc1ccc(F)cc1-c1nc2ccccc2s1
InChIInChI=1S/C19H18FN3OS2/c20-12-5-6-15(22-18(24)10-13-11-25-8-7-21-13)14(9-12)19-23-16-3-1-2-4-17(16)26-19/h1-6,9,13,21H,7-8,10-11H2,(H,22,24)
InChIKeyMDINIYRPGDFWOB-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.14
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide

N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide (PubChem CID 119938914) has the molecular formula C19H18FN3OS2 and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide
PubChem CID119938914
Molecular FormulaC19H18FN3OS2
Molecular Weight387.51 g/mol
Exact Mass387.09
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide
SMILESO=C(CC1CSCCN1)Nc1ccc(F)cc1-c1nc2ccccc2s1
InChIInChI=1S/C19H18FN3OS2/c20-12-5-6-15(22-18(24)10-13-11-25-8-7-21-13)14(9-12)19-23-16-3-1-2-4-17(16)26-19/h1-6,9,13,21H,7-8,10-11H2,(H,22,24)
InChIKeyMDINIYRPGDFWOB-UHFFFAOYSA-N
XLogP4.14
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide (CID 119938914) is N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide is O=C(CC1CSCCN1)Nc1ccc(F)cc1-c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide?
The InChIKey is MDINIYRPGDFWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS2/c20-12-5-6-15(22-18(24)10-13-11-25-8-7-21-13)14(9-12)19-23-16-3-1-2-4-17(16)26-19/h1-6,9,13,21H,7-8,10-11H2,(H,22,24).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide?
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide has a molecular weight of 387.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide is sourced from PubChem (CID 119938914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).