[6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate

C10H6F3N3O3S — CID 68663859

IUPAC[6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate
SMILESNNC(=O)c1ccc2nc(OC(=O)C(F)(F)F)sc2c1
InChIInChI=1S/C10H6F3N3O3S/c11-10(12,13)8(18)19-9-15-5-2-1-4(7(17)16-14)3-6(5)20-9/h1-3H,14H2,(H,16,17)
InChIKeySIPPAHQCMGRQNC-UHFFFAOYSA-N
MW305.24 g/mol
LogP1.37
Rot. Bonds2

About [6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate

[6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate (PubChem CID 68663859) has the molecular formula C10H6F3N3O3S and a molecular weight of 305.24 g/mol. Its IUPAC name is [6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate
PubChem CID68663859
Molecular FormulaC10H6F3N3O3S
Molecular Weight305.24 g/mol
Exact Mass305.01
IUPAC Name[6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate
SMILESNNC(=O)c1ccc2nc(OC(=O)C(F)(F)F)sc2c1
InChIInChI=1S/C10H6F3N3O3S/c11-10(12,13)8(18)19-9-15-5-2-1-4(7(17)16-14)3-6(5)20-9/h1-3H,14H2,(H,16,17)
InChIKeySIPPAHQCMGRQNC-UHFFFAOYSA-N
XLogP1.37
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
CID 91149401
4-(6-fluoro-1,3-benzothiazol-2-yl)benzohydrazide
CID 50850273
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate
CID 57027275
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68765772
[[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate
CID 139485288
2-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-1,3-benzothiazole-6-carboxamide
CID 106276484
(6-sulfanyl-1,3-benzothiazol-2-yl) carbamate
CID 90695465
N-(2-acetamidoethyl)-2-amino-1,3-benzothiazole-6-carboxamide
CID 60636547
[6-[(6-methylquinolin-5-yl)carbamoyl]-1,3-benzothiazol-2-yl] carbamate
CID 70148592
N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide;molecular hydrogen
CID 155749287
2-amino-N-carbamoyl-1,3-benzothiazole-6-carboxamide
CID 79195134
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] N-phenylcarbamate
CID 57469780

Frequently Asked Questions

What is the IUPAC name of [6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate (CID 68663859) is [6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate is NNC(=O)c1ccc2nc(OC(=O)C(F)(F)F)sc2c1.
What is the InChIKey of [6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is SIPPAHQCMGRQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O3S/c11-10(12,13)8(18)19-9-15-5-2-1-4(7(17)16-14)3-6(5)20-9/h1-3H,14H2,(H,16,17).
What are the key properties of [6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate?
[6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 305.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68663859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).