1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide

C13H16N4OS — CID 104631136

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESN/C(=N/O)C1CCCN1Cc1nc2ccccc2s1
InChIInChI=1S/C13H16N4OS/c14-13(16-18)10-5-3-7-17(10)8-12-15-9-4-1-2-6-11(9)19-12/h1-2,4,6,10,18H,3,5,7-8H2,(H2,14,16)
InChIKeyPFPYATXXWVDRRE-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.01
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide

1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 104631136) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID104631136
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESN/C(=N/O)C1CCCN1Cc1nc2ccccc2s1
InChIInChI=1S/C13H16N4OS/c14-13(16-18)10-5-3-7-17(10)8-12-15-9-4-1-2-6-11(9)19-12/h1-2,4,6,10,18H,3,5,7-8H2,(H2,14,16)
InChIKeyPFPYATXXWVDRRE-UHFFFAOYSA-N
XLogP2.01
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758778
1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile
CID 104631037
2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104631990
1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 47055497
1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102784109
4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid
CID 82908778
1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036297
2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-benzothiazole
CID 17481056
2-(1,3-benzothiazol-2-yl)-N'-hydroxyethanimidamide
CID 2807743
N'-hydroxy-1-(quinolin-6-ylmethyl)pyrrolidine-2-carboximidamide
CID 77036107
2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 55104966
(3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid
CID 166599107

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide (CID 104631136) is 1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide is N/C(=N/O)C1CCCN1Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is PFPYATXXWVDRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c14-13(16-18)10-5-3-7-17(10)8-12-15-9-4-1-2-6-11(9)19-12/h1-2,4,6,10,18H,3,5,7-8H2,(H2,14,16).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide?
1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 276.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 104631136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).