(1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione

C22H16N2O2S2 — CID 73331494

IUPAC(1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione
SMILESCC(C(=O)/C=C/c1ccc2ncsc2c1)C(=O)/C=C/c1ccc2ncsc2c1
InChIInChI=1S/C22H16N2O2S2/c1-14(19(25)8-4-15-2-6-17-21(10-15)27-12-23-17)20(26)9-5-16-3-7-18-22(11-16)28-13-24-18/h2-14H,1H3/b8-4+,9-5+
InChIKeyXVXOZWHRLPZSKF-KBXRYBNXSA-N
MW404.52 g/mol
LogP5.41
Rot. Bonds6

About (1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione (PubChem CID 73331494) has the molecular formula C22H16N2O2S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione
PubChem CID73331494
Molecular FormulaC22H16N2O2S2
Molecular Weight404.52 g/mol
Exact Mass404.07
IUPAC Name(1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione
SMILESCC(C(=O)/C=C/c1ccc2ncsc2c1)C(=O)/C=C/c1ccc2ncsc2c1
InChIInChI=1S/C22H16N2O2S2/c1-14(19(25)8-4-15-2-6-17-21(10-15)27-12-23-17)20(26)9-5-16-3-7-18-22(11-16)28-13-24-18/h2-14H,1H3/b8-4+,9-5+
InChIKeyXVXOZWHRLPZSKF-KBXRYBNXSA-N
XLogP5.41
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione (CID 73331494) is (1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione is CC(C(=O)/C=C/c1ccc2ncsc2c1)C(=O)/C=C/c1ccc2ncsc2c1.
What is the InChIKey of (1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione?
The InChIKey is XVXOZWHRLPZSKF-KBXRYBNXSA-N. The full InChI is InChI=1S/C22H16N2O2S2/c1-14(19(25)8-4-15-2-6-17-21(10-15)27-12-23-17)20(26)9-5-16-3-7-18-22(11-16)28-13-24-18/h2-14H,1H3/b8-4+,9-5+.
What are the key properties of (1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione has a molecular weight of 404.52 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 73331494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).