2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione

C28H29NO2S — CID 162402963

IUPAC2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione
SMILESCCCCC(/C=C/C=C1\Sc2ccccc2N1CCCC)=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H29NO2S/c1-3-5-12-20(26-27(30)21-14-7-8-15-22(21)28(26)31)13-11-18-25-29(19-6-4-2)23-16-9-10-17-24(23)32-25/h7-11,13-18H,3-6,12,19H2,1-2H3/b13-11+,25-18-
InChIKeyAFQMSRVIARSOKA-JQZSRPDUSA-N
MW443.61 g/mol
LogP7.36
Rot. Bonds8

About 2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione

2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione (PubChem CID 162402963) has the molecular formula C28H29NO2S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione
PubChem CID162402963
Molecular FormulaC28H29NO2S
Molecular Weight443.61 g/mol
Exact Mass443.19
IUPAC Name2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione
SMILESCCCCC(/C=C/C=C1\Sc2ccccc2N1CCCC)=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H29NO2S/c1-3-5-12-20(26-27(30)21-14-7-8-15-22(21)28(26)31)13-11-18-25-29(19-6-4-2)23-16-9-10-17-24(23)32-25/h7-11,13-18H,3-6,12,19H2,1-2H3/b13-11+,25-18-
InChIKeyAFQMSRVIARSOKA-JQZSRPDUSA-N
XLogP7.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione?
The IUPAC name of 2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione (CID 162402963) is 2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione?
The canonical SMILES for 2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione is CCCCC(/C=C/C=C1\Sc2ccccc2N1CCCC)=C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione?
The InChIKey is AFQMSRVIARSOKA-JQZSRPDUSA-N. The full InChI is InChI=1S/C28H29NO2S/c1-3-5-12-20(26-27(30)21-14-7-8-15-22(21)28(26)31)13-11-18-25-29(19-6-4-2)23-16-9-10-17-24(23)32-25/h7-11,13-18H,3-6,12,19H2,1-2H3/b13-11+,25-18-.
What are the key properties of 2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione?
2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione has a molecular weight of 443.61 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,1Z)-1-(3-butyl-1,3-benzothiazol-2-ylidene)oct-2-en-4-ylidene]indene-1,3-dione is sourced from PubChem (CID 162402963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).