N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C17H15N3O2S2 — CID 75364529

IUPACN-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc2nc(C3CC3)sc2c1
InChIInChI=1S/C17H15N3O2S2/c21-15(10-23-16-3-1-2-8-20(16)22)18-12-6-7-13-14(9-12)24-17(19-13)11-4-5-11/h1-3,6-9,11H,4-5,10H2,(H,18,21)
InChIKeyKEELHDVPHYGPFQ-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.54
Rot. Bonds5

About N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 75364529) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID75364529
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC NameN-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc2nc(C3CC3)sc2c1
InChIInChI=1S/C17H15N3O2S2/c21-15(10-23-16-3-1-2-8-20(16)22)18-12-6-7-13-14(9-12)24-17(19-13)11-4-5-11/h1-3,6-9,11H,4-5,10H2,(H,18,21)
InChIKeyKEELHDVPHYGPFQ-UHFFFAOYSA-N
XLogP3.54
TPSA68.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)propanamide;hydrochloride
CID 119306495
4-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)butanamide
CID 119306517
N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2383035
3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119754276
N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-1-methylpyrazole-4-carboxamide
CID 51099308
N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 95284997
N-cyclooctyl-N'-(2-cyclopropyl-1,3-benzothiazol-6-yl)oxamide
CID 71882814
2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 23822602
2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)acetamide
CID 120667928
N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-3-(trifluoromethyl)piperidine-1-carboxamide
CID 71882352
(2S)-2-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119306502
N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide
CID 75418385

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 75364529) is N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])Nc1ccc2nc(C3CC3)sc2c1.
What is the InChIKey of N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is KEELHDVPHYGPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c21-15(10-23-16-3-1-2-8-20(16)22)18-12-6-7-13-14(9-12)24-17(19-13)11-4-5-11/h1-3,6-9,11H,4-5,10H2,(H,18,21).
What are the key properties of N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 357.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 75364529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).