2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide

C20H15FN2OS3 — CID 9006598

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N[C@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H15FN2OS3/c21-14-9-7-13(8-10-14)19(17-6-3-11-25-17)23-18(24)12-26-20-22-15-4-1-2-5-16(15)27-20/h1-11,19H,12H2,(H,23,24)/t19-/m1/s1
InChIKeyDSUGOKLPVOORDR-LJQANCHMSA-N
MW414.55 g/mol
LogP5.49
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 9006598) has the molecular formula C20H15FN2OS3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
PubChem CID9006598
Molecular FormulaC20H15FN2OS3
Molecular Weight414.55 g/mol
Exact Mass414.03
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N[C@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H15FN2OS3/c21-14-9-7-13(8-10-14)19(17-6-3-11-25-17)23-18(24)12-26-20-22-15-4-1-2-5-16(15)27-20/h1-11,19H,12H2,(H,23,24)/t19-/m1/s1
InChIKeyDSUGOKLPVOORDR-LJQANCHMSA-N
XLogP5.49
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-thiophen-2-ylethyl)acetamide
CID 16539608
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 46613933
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-pyridin-2-ylsulfanylacetamide
CID 9347590
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]acetamide
CID 78772656
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(thiophen-2-ylmethyl)acetamide
CID 2707127
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2621082
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 120506197
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 55826845
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 41262299
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9006398
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide
CID 3547444

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (CID 9006598) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is O=C(CSc1nc2ccccc2s1)N[C@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is DSUGOKLPVOORDR-LJQANCHMSA-N. The full InChI is InChI=1S/C20H15FN2OS3/c21-14-9-7-13(8-10-14)19(17-6-3-11-25-17)23-18(24)12-26-20-22-15-4-1-2-5-16(15)27-20/h1-11,19H,12H2,(H,23,24)/t19-/m1/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 414.55 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 9006598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).