2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide

C17H14FN3O2S2 — CID 2621082

IUPAC2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H14FN3O2S2/c18-11-5-7-12(8-6-11)20-15(22)9-19-16(23)10-24-17-21-13-3-1-2-4-14(13)25-17/h1-8H,9-10H2,(H,19,23)(H,20,22)
InChIKeyGOTDXGTYWJFEGQ-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.28
Rot. Bonds6

About 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide

2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 2621082) has the molecular formula C17H14FN3O2S2 and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
PubChem CID2621082
Molecular FormulaC17H14FN3O2S2
Molecular Weight375.45 g/mol
Exact Mass375.05
IUPAC Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H14FN3O2S2/c18-11-5-7-12(8-6-11)20-15(22)9-19-16(23)10-24-17-21-13-3-1-2-4-14(13)25-17/h1-8H,9-10H2,(H,19,23)(H,20,22)
InChIKeyGOTDXGTYWJFEGQ-UHFFFAOYSA-N
XLogP3.28
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
CID 26456995
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
2-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 7737881
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 9048484
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
N-(4-fluorophenyl)-2-[[2-(2-methylquinazolin-4-yl)sulfanylacetyl]amino]acetamide
CID 7145882
N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
CID 7465319
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 9006598
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 121033388

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide (CID 2621082) is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide is O=C(CSc1nc2ccccc2s1)NCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is GOTDXGTYWJFEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S2/c18-11-5-7-12(8-6-11)20-15(22)9-19-16(23)10-24-17-21-13-3-1-2-4-14(13)25-17/h1-8H,9-10H2,(H,19,23)(H,20,22).
What are the key properties of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide?
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 375.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2621082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).