N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide

C18H16N2O2S2 — CID 7465319

IUPACN-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H16N2O2S2/c1-2-17(22)19-13-9-7-12(8-10-13)15(21)11-23-18-20-14-5-3-4-6-16(14)24-18/h3-10H,2,11H2,1H3,(H,19,22)
InChIKeyJMJKOSPFJBPAGR-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.62
Rot. Bonds6

About N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide

N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide (PubChem CID 7465319) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
PubChem CID7465319
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC NameN-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H16N2O2S2/c1-2-17(22)19-13-9-7-12(8-10-13)15(21)11-23-18-20-14-5-3-4-6-16(14)24-18/h3-10H,2,11H2,1H3,(H,19,22)
InChIKeyJMJKOSPFJBPAGR-UHFFFAOYSA-N
XLogP4.62
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 39757179
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide
CID 55843004
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2621082
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide
CID 43853404
[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899031
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide?
The IUPAC name of N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide (CID 7465319) is N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide?
The InChIKey is JMJKOSPFJBPAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c1-2-17(22)19-13-9-7-12(8-10-13)15(21)11-23-18-20-14-5-3-4-6-16(14)24-18/h3-10H,2,11H2,1H3,(H,19,22).
What are the key properties of N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide?
N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide has a molecular weight of 356.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide is sourced from PubChem (CID 7465319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).