[6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol

C16H15N3OS — CID 157290687

IUPAC[6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol
SMILESC/C(=N\Cc1nc2ccccc2s1)c1cccc(CO)n1
InChIInChI=1S/C16H15N3OS/c1-11(13-7-4-5-12(10-20)18-13)17-9-16-19-14-6-2-3-8-15(14)21-16/h2-8,20H,9-10H2,1H3/b17-11+
InChIKeyTWEMAXIASBYCAX-GZTJUZNOSA-N
MW297.38 g/mol
LogP3.19
Rot. Bonds4

About [6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol

[6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol (PubChem CID 157290687) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is [6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol
PubChem CID157290687
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name[6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol
SMILESC/C(=N\Cc1nc2ccccc2s1)c1cccc(CO)n1
InChIInChI=1S/C16H15N3OS/c1-11(13-7-4-5-12(10-20)18-13)17-9-16-19-14-6-2-3-8-15(14)21-16/h2-8,20H,9-10H2,1H3/b17-11+
InChIKeyTWEMAXIASBYCAX-GZTJUZNOSA-N
XLogP3.19
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine
CID 147361087
2-(azidomethyl)-1,3-benzothiazole
CID 61372937
perchloric acid;2-propyl-1,3-benzothiazole
CID 158890819
2-ethyl-1,3-benzothiazole
CID 123878265
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
N-[2-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7506157
[2-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]methanol
CID 104631328
6-(1,3-benzothiazol-2-ylmethyl)-N-ethylpyridin-2-amine
CID 79818277
2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 70295209
2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111037815
lithium 2-propyl-1,3-benzothiazole
CID 134890790
1-(1,3-benzothiazol-2-ylmethoxy)propan-2-ol
CID 45077749

Frequently Asked Questions

What is the IUPAC name of [6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol?
The IUPAC name of [6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol (CID 157290687) is [6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol is C/C(=N\Cc1nc2ccccc2s1)c1cccc(CO)n1.
What is the InChIKey of [6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol?
The InChIKey is TWEMAXIASBYCAX-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11(13-7-4-5-12(10-20)18-13)17-9-16-19-14-6-2-3-8-15(14)21-16/h2-8,20H,9-10H2,1H3/b17-11+.
What are the key properties of [6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol?
[6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol has a molecular weight of 297.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol is sourced from PubChem (CID 157290687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).