3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide

C16H13IN2OS2 — CID 124537483

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
SMILESO=C(CCSc1nc2ccccc2s1)Nc1ccc(I)cc1
InChIInChI=1S/C16H13IN2OS2/c17-11-5-7-12(8-6-11)18-15(20)9-10-21-16-19-13-3-1-2-4-14(13)22-16/h1-8H,9-10H2,(H,18,20)
InChIKeyNULXXLITYSMSQW-UHFFFAOYSA-N
MW440.33 g/mol
LogP5.02
Rot. Bonds5

About 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide

3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide (PubChem CID 124537483) has the molecular formula C16H13IN2OS2 and a molecular weight of 440.33 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
PubChem CID124537483
Molecular FormulaC16H13IN2OS2
Molecular Weight440.33 g/mol
Exact Mass439.95
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
SMILESO=C(CCSc1nc2ccccc2s1)Nc1ccc(I)cc1
InChIInChI=1S/C16H13IN2OS2/c17-11-5-7-12(8-6-11)18-15(20)9-10-21-16-19-13-3-1-2-4-14(13)22-16/h1-8H,9-10H2,(H,18,20)
InChIKeyNULXXLITYSMSQW-UHFFFAOYSA-N
XLogP5.02
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.33
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate
CID 23853901
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 851293
5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
CID 2523524
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 9077691
[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899031
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate
CID 2731993
N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
CID 7465319

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide (CID 124537483) is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide is O=C(CCSc1nc2ccccc2s1)Nc1ccc(I)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide?
The InChIKey is NULXXLITYSMSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2OS2/c17-11-5-7-12(8-6-11)18-15(20)9-10-21-16-19-13-3-1-2-4-14(13)22-16/h1-8H,9-10H2,(H,18,20).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide?
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide has a molecular weight of 440.33 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide is sourced from PubChem (CID 124537483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).