1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

C15H19ClN4OS — CID 119129959

IUPAC1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1nc2cc(Cl)ccc2s1)NCC1CCCO1
InChIInChI=1S/C15H19ClN4OS/c1-17-15(18-8-11-3-2-6-21-11)19-9-14-20-12-7-10(16)4-5-13(12)22-14/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,17,18,19)
InChIKeyFGDCSGDIJDELMR-UHFFFAOYSA-N
MW338.86 g/mol
LogP2.79
Rot. Bonds4

About 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 119129959) has the molecular formula C15H19ClN4OS and a molecular weight of 338.86 g/mol. Its IUPAC name is 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID119129959
Molecular FormulaC15H19ClN4OS
Molecular Weight338.86 g/mol
Exact Mass338.10
IUPAC Name1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1nc2cc(Cl)ccc2s1)NCC1CCCO1
InChIInChI=1S/C15H19ClN4OS/c1-17-15(18-8-11-3-2-6-21-11)19-9-14-20-12-7-10(16)4-5-13(12)22-14/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,17,18,19)
InChIKeyFGDCSGDIJDELMR-UHFFFAOYSA-N
XLogP2.79
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chlorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137403
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41094711
2-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
CID 133167285
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137233
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139027
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 71876154
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139817
1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111772220
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136737
6-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 43969130
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111602189
1-[(3-fluorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136641

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 119129959) is 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is C/N=C(/NCc1nc2cc(Cl)ccc2s1)NCC1CCCO1.
What is the InChIKey of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is FGDCSGDIJDELMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4OS/c1-17-15(18-8-11-3-2-6-21-11)19-9-14-20-12-7-10(16)4-5-13(12)22-14/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,17,18,19).
What are the key properties of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 338.86 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 119129959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).