N-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide

C10H10N2O3S — CID 45140772

IUPACN-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)C(=O)/C(=C\O)CC2
InChIInChI=1S/C10H10N2O3S/c1-5(14)11-10-12-7-3-2-6(4-13)8(15)9(7)16-10/h4,13H,2-3H2,1H3,(H,11,12,14)/b6-4-
InChIKeyHEPPYONJXSUZHR-XQRVVYSFSA-N
MW238.27 g/mol
LogP1.67
Rot. Bonds1

About N-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide

N-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide (PubChem CID 45140772) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is N-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide
PubChem CID45140772
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC NameN-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)C(=O)/C(=C\O)CC2
InChIInChI=1S/C10H10N2O3S/c1-5(14)11-10-12-7-3-2-6(4-13)8(15)9(7)16-10/h4,13H,2-3H2,1H3,(H,11,12,14)/b6-4-
InChIKeyHEPPYONJXSUZHR-XQRVVYSFSA-N
XLogP1.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[6-(dimethylaminomethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide
CID 87343306
(6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one
CID 12755130
2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene
CID 159958847
N-[6-[(6-amino-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide
CID 173485327
N-[(5S)-5-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 40512923
N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647141
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
N-[(5R)-7-oxo-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 714175
N-[(7S)-7-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 166874093
N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide
CID 11716208
N-[(6R)-6-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 132510072
N-(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)acetamide
CID 144882024

Frequently Asked Questions

What is the IUPAC name of N-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide (CID 45140772) is N-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(s1)C(=O)/C(=C\O)CC2.
What is the InChIKey of N-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is HEPPYONJXSUZHR-XQRVVYSFSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-5(14)11-10-12-7-3-2-6(4-13)8(15)9(7)16-10/h4,13H,2-3H2,1H3,(H,11,12,14)/b6-4-.
What are the key properties of N-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide?
N-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 238.27 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 45140772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).