(2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid

C10H8N2O3S — CID 134112094

IUPAC(2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid
SMILESO=C(O)/C(Cc1nc2ccccc2s1)=N\O
InChIInChI=1S/C10H8N2O3S/c13-10(14)7(12-15)5-9-11-6-3-1-2-4-8(6)16-9/h1-4,15H,5H2,(H,13,14)/b12-7-
InChIKeyXAZJHEGRVORHHC-GHXNOFRVSA-N
MW236.25 g/mol
LogP1.75
Rot. Bonds3

About (2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid

(2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid (PubChem CID 134112094) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is (2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid.

Molecular Properties

Compound Name(2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid
PubChem CID134112094
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name(2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid
SMILESO=C(O)/C(Cc1nc2ccccc2s1)=N\O
InChIInChI=1S/C10H8N2O3S/c13-10(14)7(12-15)5-9-11-6-3-1-2-4-8(6)16-9/h1-4,15H,5H2,(H,13,14)/b12-7-
InChIKeyXAZJHEGRVORHHC-GHXNOFRVSA-N
XLogP1.75
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-N'-hydroxyethanimidamide
CID 2807743
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
4-(1,3-benzothiazol-2-yl)but-2-enoic acid
CID 79819074
2-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-inden-2-yl)ethanone
CID 79826120
N'-acetyl-2-(1,3-benzothiazol-2-yl)acetohydrazide
CID 10634351
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one
CID 115787180
2-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 62276693
3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116593055
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid?
The IUPAC name of (2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid (CID 134112094) is (2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid.
What is the SMILES notation for (2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid?
The canonical SMILES for (2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid is O=C(O)/C(Cc1nc2ccccc2s1)=N\O.
What is the InChIKey of (2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid?
The InChIKey is XAZJHEGRVORHHC-GHXNOFRVSA-N. The full InChI is InChI=1S/C10H8N2O3S/c13-10(14)7(12-15)5-9-11-6-3-1-2-4-8(6)16-9/h1-4,15H,5H2,(H,13,14)/b12-7-.
What are the key properties of (2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid?
(2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid has a molecular weight of 236.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid is sourced from PubChem (CID 134112094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).