(6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium

C14H26N3O2S+ — CID 140917770

IUPAC(6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium
SMILESCOC1CCC2N/C(=[NH+]/CCN3CCOCC3)SC2C1
InChIInChI=1S/C14H25N3O2S/c1-18-11-2-3-12-13(10-11)20-14(16-12)15-4-5-17-6-8-19-9-7-17/h11-13H,2-10H2,1H3,(H,15,16)/p+1
InChIKeyFJOBNSGDHNKICM-UHFFFAOYSA-O
MW300.45 g/mol
LogP-0.97
Rot. Bonds4

About (6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium

(6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium (PubChem CID 140917770) has the molecular formula C14H26N3O2S+ and a molecular weight of 300.45 g/mol. Its IUPAC name is (6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium.

Molecular Properties

Compound Name(6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium
PubChem CID140917770
Molecular FormulaC14H26N3O2S+
Molecular Weight300.45 g/mol
Exact Mass300.17
IUPAC Name(6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium
SMILESCOC1CCC2N/C(=[NH+]/CCN3CCOCC3)SC2C1
InChIInChI=1S/C14H25N3O2S/c1-18-11-2-3-12-13(10-11)20-14(16-12)15-4-5-17-6-8-19-9-7-17/h11-13H,2-10H2,1H3,(H,15,16)/p+1
InChIKeyFJOBNSGDHNKICM-UHFFFAOYSA-O
XLogP-0.97
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium?
The IUPAC name of (6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium (CID 140917770) is (6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium.
What is the SMILES notation for (6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium?
The canonical SMILES for (6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium is COC1CCC2N/C(=[NH+]/CCN3CCOCC3)SC2C1.
What is the InChIKey of (6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium?
The InChIKey is FJOBNSGDHNKICM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H25N3O2S/c1-18-11-2-3-12-13(10-11)20-14(16-12)15-4-5-17-6-8-19-9-7-17/h11-13H,2-10H2,1H3,(H,15,16)/p+1.
What are the key properties of (6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium?
(6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium has a molecular weight of 300.45 g/mol, XLogP of -0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)-(2-morpholin-4-ylethyl)azanium is sourced from PubChem (CID 140917770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).