3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide

C15H12N4O2S — CID 156506787

IUPAC3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nc(-c3ccc[n+]([O-])c3)cs2)c1
InChIInChI=1S/C15H12N4O2S/c16-14(20)10-3-1-5-12(7-10)17-15-18-13(9-22-15)11-4-2-6-19(21)8-11/h1-9H,(H2,16,20)(H,17,18)
InChIKeyJYTVNZTZPDMRJX-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.29
Rot. Bonds4

About 3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide

3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide (PubChem CID 156506787) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide
PubChem CID156506787
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nc(-c3ccc[n+]([O-])c3)cs2)c1
InChIInChI=1S/C15H12N4O2S/c16-14(20)10-3-1-5-12(7-10)17-15-18-13(9-22-15)11-4-2-6-19(21)8-11/h1-9H,(H2,16,20)(H,17,18)
InChIKeyJYTVNZTZPDMRJX-UHFFFAOYSA-N
XLogP2.29
TPSA94.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
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-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
CID 142684609
3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 58791547
1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide
CID 156517790
3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
CID 146051372
1-[3-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 53338346
3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzamide
CID 71478317
4-(1-oxidopyridin-1-ium-3-yl)-N-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine
CID 156507228
methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate
CID 139227752
3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 156518211
3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 4224537
N-[3-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 84564808
methyl 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565441

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide (CID 156506787) is 3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide is NC(=O)c1cccc(Nc2nc(-c3ccc[n+]([O-])c3)cs2)c1.
What is the InChIKey of 3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide?
The InChIKey is JYTVNZTZPDMRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c16-14(20)10-3-1-5-12(7-10)17-15-18-13(9-22-15)11-4-2-6-19(21)8-11/h1-9H,(H2,16,20)(H,17,18).
What are the key properties of 3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide?
3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide has a molecular weight of 312.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide is sourced from PubChem (CID 156506787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).