[4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate

C17H13N3OS3 — CID 23853901

IUPAC[4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)CCSc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H13N3OS3/c18-11-23-13-7-5-12(6-8-13)19-16(21)9-10-22-17-20-14-3-1-2-4-15(14)24-17/h1-8H,9-10H2,(H,19,21)
InChIKeyLBNJNYOWUTWDTA-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.99
Rot. Bonds6

About [4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate

[4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate (PubChem CID 23853901) has the molecular formula C17H13N3OS3 and a molecular weight of 371.51 g/mol. Its IUPAC name is [4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate
PubChem CID23853901
Molecular FormulaC17H13N3OS3
Molecular Weight371.51 g/mol
Exact Mass371.02
IUPAC Name[4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)CCSc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H13N3OS3/c18-11-23-13-7-5-12(6-8-13)19-16(21)9-10-22-17-20-14-3-1-2-4-15(14)24-17/h1-8H,9-10H2,(H,19,21)
InChIKeyLBNJNYOWUTWDTA-UHFFFAOYSA-N
XLogP4.99
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 124537483
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
N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
CID 2102629
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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate?
The IUPAC name of [4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate (CID 23853901) is [4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate.
What is the SMILES notation for [4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate?
The canonical SMILES for [4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)CCSc2nc3ccccc3s2)cc1.
What is the InChIKey of [4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate?
The InChIKey is LBNJNYOWUTWDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS3/c18-11-23-13-7-5-12(6-8-13)19-16(21)9-10-22-17-20-14-3-1-2-4-15(14)24-17/h1-8H,9-10H2,(H,19,21).
What are the key properties of [4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate?
[4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate has a molecular weight of 371.51 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate is sourced from PubChem (CID 23853901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).