6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol

C18H22ClN3O2S — CID 143564368

IUPAC6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol
SMILESCC(C)CCCO.Nc1nc2ccc(Oc3ccnc(Cl)c3)cc2s1
InChIInChI=1S/C12H8ClN3OS.C6H14O/c13-11-6-8(3-4-15-11)17-7-1-2-9-10(5-7)18-12(14)16-9;1-6(2)4-3-5-7/h1-6H,(H2,14,16);6-7H,3-5H2,1-2H3
InChIKeyBCKFOTSYAUGELR-UHFFFAOYSA-N
MW379.91 g/mol
LogP5.13
Rot. Bonds5

About 6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol

6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol (PubChem CID 143564368) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol.

Molecular Properties

Compound Name6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol
PubChem CID143564368
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol
SMILESCC(C)CCCO.Nc1nc2ccc(Oc3ccnc(Cl)c3)cc2s1
InChIInChI=1S/C12H8ClN3OS.C6H14O/c13-11-6-8(3-4-15-11)17-7-1-2-9-10(5-7)18-12(14)16-9;1-6(2)4-3-5-7/h1-6H,(H2,14,16);6-7H,3-5H2,1-2H3
InChIKeyBCKFOTSYAUGELR-UHFFFAOYSA-N
XLogP5.13
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine
CID 89325859
2-[[6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]-4-methylpentan-1-ol
CID 87421429
6-(3,5-dichlorophenoxy)-1,3-benzothiazol-2-amine
CID 139337544
2-chloro-4-(4-methylpentoxy)pyridine
CID 63776506
6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 123779226
6-(2-fluoroethoxy)-1,3-benzothiazol-2-amine
CID 59282924
2-chloro-4-(3-methylbutoxy)pyridine
CID 63777400
CID 158604119
CID 158604119
6-[[2-[4-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 123705303
2-amino-N-(4-methylpentyl)-1,3-benzothiazole-6-carboxamide
CID 65349539
6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine
CID 115325959
6-naphthalen-1-yloxy-1,3-benzothiazol-2-amine
CID 91679953

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol?
The IUPAC name of 6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol (CID 143564368) is 6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol.
What is the SMILES notation for 6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol?
The canonical SMILES for 6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol is CC(C)CCCO.Nc1nc2ccc(Oc3ccnc(Cl)c3)cc2s1.
What is the InChIKey of 6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol?
The InChIKey is BCKFOTSYAUGELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3OS.C6H14O/c13-11-6-8(3-4-15-11)17-7-1-2-9-10(5-7)18-12(14)16-9;1-6(2)4-3-5-7/h1-6H,(H2,14,16);6-7H,3-5H2,1-2H3.
What are the key properties of 6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol?
6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol has a molecular weight of 379.91 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine;4-methylpentan-1-ol is sourced from PubChem (CID 143564368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).