acetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane

C32H38N2O4S — CID 142996906

IUPACacetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane
SMILESC#C.CC.CC/C=C\C1=C(C)C(=O)OC12CCN(CCOc1ccc(Oc3nc4ccccc4s3)cc1)CC2
InChIInChI=1S/C28H30N2O4S.C2H6.C2H2/c1-3-4-7-23-20(2)26(31)34-28(23)14-16-30(17-15-28)18-19-32-21-10-12-22(13-11-21)33-27-29-24-8-5-6-9-25(24)35-27;2*1-2/h4-13H,3,14-19H2,1-2H3;1-2H3;1-2H/b7-4-;;
InChIKeyKJMRGRYMHYSGLD-XIFWRFGDSA-N
MW546.73 g/mol
LogP7.42
Rot. Bonds8

About acetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane

acetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane (PubChem CID 142996906) has the molecular formula C32H38N2O4S and a molecular weight of 546.73 g/mol. Its IUPAC name is acetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane.

Molecular Properties

Compound Nameacetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane
PubChem CID142996906
Molecular FormulaC32H38N2O4S
Molecular Weight546.73 g/mol
Exact Mass546.26
IUPAC Nameacetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane
SMILESC#C.CC.CC/C=C\C1=C(C)C(=O)OC12CCN(CCOc1ccc(Oc3nc4ccccc4s3)cc1)CC2
InChIInChI=1S/C28H30N2O4S.C2H6.C2H2/c1-3-4-7-23-20(2)26(31)34-28(23)14-16-30(17-15-28)18-19-32-21-10-12-22(13-11-21)33-27-29-24-8-5-6-9-25(24)35-27;2*1-2/h4-13H,3,14-19H2,1-2H3;1-2H3;1-2H/b7-4-;;
InChIKeyKJMRGRYMHYSGLD-XIFWRFGDSA-N
XLogP7.42
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze acetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane?
The IUPAC name of acetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane (CID 142996906) is acetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane.
What is the SMILES notation for acetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane?
The canonical SMILES for acetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane is C#C.CC.CC/C=C\C1=C(C)C(=O)OC12CCN(CCOc1ccc(Oc3nc4ccccc4s3)cc1)CC2.
What is the InChIKey of acetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane?
The InChIKey is KJMRGRYMHYSGLD-XIFWRFGDSA-N. The full InChI is InChI=1S/C28H30N2O4S.C2H6.C2H2/c1-3-4-7-23-20(2)26(31)34-28(23)14-16-30(17-15-28)18-19-32-21-10-12-22(13-11-21)33-27-29-24-8-5-6-9-25(24)35-27;2*1-2/h4-13H,3,14-19H2,1-2H3;1-2H3;1-2H/b7-4-;;.
What are the key properties of acetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane?
acetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane has a molecular weight of 546.73 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane is sourced from PubChem (CID 142996906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).