(6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one

C13H12N4O2S — CID 58265686

IUPAC(6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one
SMILESNc1ccc(/C(O)=C2\CCc3nc(N)sc3C2=O)cn1
InChIInChI=1S/C13H12N4O2S/c14-9-4-1-6(5-16-9)10(18)7-2-3-8-12(11(7)19)20-13(15)17-8/h1,4-5,18H,2-3H2,(H2,14,16)(H2,15,17)/b10-7-
InChIKeyWXELPUBTIWMFBS-YFHOEESVSA-N
MW288.33 g/mol
LogP1.80
Rot. Bonds1

About (6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one

(6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one (PubChem CID 58265686) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is (6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name(6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one
PubChem CID58265686
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name(6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one
SMILESNc1ccc(/C(O)=C2\CCc3nc(N)sc3C2=O)cn1
InChIInChI=1S/C13H12N4O2S/c14-9-4-1-6(5-16-9)10(18)7-2-3-8-12(11(7)19)20-13(15)17-8/h1,4-5,18H,2-3H2,(H2,14,16)(H2,15,17)/b10-7-
InChIKeyWXELPUBTIWMFBS-YFHOEESVSA-N
XLogP1.80
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one with MolForge

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Launch Full Analysis

Related Compounds

4-{[4-Amino-5-(Pyridin-3-Ylcarbonyl)-1,3-Thiazol-2-Yl]amino}benzoic Acid
CID 73347326
6-[[4-Amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 11314872
S-ethyl 2-[(6Z)-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate
CID 58265611
(6Z)-6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one
CID 58265669
(6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one
CID 58265689
(6Z)-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one
CID 58265767
2-Chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one
CID 66910904
S-ethyl 2-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate
CID 76750161
6-[(5-Fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one
CID 76750174
6-[(6-Fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one
CID 76750199
N-[6-(6-Fluoro-pyridine-3-carbonyl)-7-hydroxy-4,5-dihydro-benzothiazol-2-yl]-acetamide
CID 86653425
methyl N-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]carbamate
CID 148240457

Frequently Asked Questions

What is the IUPAC name of (6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of (6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one (CID 58265686) is (6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for (6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for (6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one is Nc1ccc(/C(O)=C2\CCc3nc(N)sc3C2=O)cn1.
What is the InChIKey of (6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
The InChIKey is WXELPUBTIWMFBS-YFHOEESVSA-N. The full InChI is InChI=1S/C13H12N4O2S/c14-9-4-1-6(5-16-9)10(18)7-2-3-8-12(11(7)19)20-13(15)17-8/h1,4-5,18H,2-3H2,(H2,14,16)(H2,15,17)/b10-7-.
What are the key properties of (6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
(6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one has a molecular weight of 288.33 g/mol, XLogP of 1.80, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-amino-6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 58265686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).