6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine

C13H15ClN2O2S — CID 104763243

IUPAC6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCOC1(CNc2nc3ccc(Cl)cc3s2)CCOC1
InChIInChI=1S/C13H15ClN2O2S/c1-17-13(4-5-18-8-13)7-15-12-16-10-3-2-9(14)6-11(10)19-12/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyHNKHLBURYLRQJR-UHFFFAOYSA-N
MW298.79 g/mol
LogP3.17
Rot. Bonds4

About 6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine

6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 104763243) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.79 g/mol. Its IUPAC name is 6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID104763243
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.79 g/mol
Exact Mass298.05
IUPAC Name6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCOC1(CNc2nc3ccc(Cl)cc3s2)CCOC1
InChIInChI=1S/C13H15ClN2O2S/c1-17-13(4-5-18-8-13)7-15-12-16-10-3-2-9(14)6-11(10)19-12/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyHNKHLBURYLRQJR-UHFFFAOYSA-N
XLogP3.17
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-1,3-benzothiazol-2-amine
CID 114096567
2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 114118784
6-chloro-N-(3-methyloxan-3-yl)-1,3-benzothiazol-2-amine
CID 114114194
N-[(3-methoxyoxolan-3-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 104762650
6-hydrazinyl-4-N-[(3-methoxyoxolan-3-yl)methyl]pyrimidine-2,4-diamine
CID 104767560
6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]pyrazin-2-amine
CID 104705608
3-ethyl-N-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine
CID 104705508
6-N-ethyl-4-N-[(3-methoxyoxolan-3-yl)methyl]-2-propylpyrimidine-4,6-diamine
CID 104767328
6-chloro-N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 79528936
6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine
CID 79528767
N-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide
CID 167781106
3,5,6-trifluoro-N-[(3-methoxyoxolan-3-yl)methyl]pyridin-2-amine
CID 114072689

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine (CID 104763243) is 6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine is COC1(CNc2nc3ccc(Cl)cc3s2)CCOC1.
What is the InChIKey of 6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is HNKHLBURYLRQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-17-13(4-5-18-8-13)7-15-12-16-10-3-2-9(14)6-11(10)19-12/h2-3,6H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine?
6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 298.79 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 104763243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).