(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione

C24H24N2O2S2 — CID 56694003

IUPAC(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione
SMILESCN1/C(=C/C(=O)CCCCC(=O)/C=C2\Sc3ccccc3N2C)Sc2ccccc21
InChIInChI=1S/C24H24N2O2S2/c1-25-19-11-5-7-13-21(19)29-23(25)15-17(27)9-3-4-10-18(28)16-24-26(2)20-12-6-8-14-22(20)30-24/h5-8,11-16H,3-4,9-10H2,1-2H3/b23-15-,24-16-
InChIKeyHNDDHEMDAHTJRE-MPKYGIEOSA-N
MW436.60 g/mol
LogP5.85
Rot. Bonds7

About (1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione

(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione (PubChem CID 56694003) has the molecular formula C24H24N2O2S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is (1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione.

Molecular Properties

Compound Name(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione
PubChem CID56694003
Molecular FormulaC24H24N2O2S2
Molecular Weight436.60 g/mol
Exact Mass436.13
IUPAC Name(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione
SMILESCN1/C(=C/C(=O)CCCCC(=O)/C=C2\Sc3ccccc3N2C)Sc2ccccc21
InChIInChI=1S/C24H24N2O2S2/c1-25-19-11-5-7-13-21(19)29-23(25)15-17(27)9-3-4-10-18(28)16-24-26(2)20-12-6-8-14-22(20)30-24/h5-8,11-16H,3-4,9-10H2,1-2H3/b23-15-,24-16-
InChIKeyHNDDHEMDAHTJRE-MPKYGIEOSA-N
XLogP5.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 5197132
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
(E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one
CID 177476692
1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one
CID 4702140
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
CID 4702134
(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone
CID 6193952
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 6995921
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone
CID 67980740
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione
CID 71439340
(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
CID 171377192
(1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione
CID 733199
6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid
CID 170996894

Frequently Asked Questions

What is the IUPAC name of (1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione?
The IUPAC name of (1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione (CID 56694003) is (1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione.
What is the SMILES notation for (1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione?
The canonical SMILES for (1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione is CN1/C(=C/C(=O)CCCCC(=O)/C=C2\Sc3ccccc3N2C)Sc2ccccc21.
What is the InChIKey of (1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione?
The InChIKey is HNDDHEMDAHTJRE-MPKYGIEOSA-N. The full InChI is InChI=1S/C24H24N2O2S2/c1-25-19-11-5-7-13-21(19)29-23(25)15-17(27)9-3-4-10-18(28)16-24-26(2)20-12-6-8-14-22(20)30-24/h5-8,11-16H,3-4,9-10H2,1-2H3/b23-15-,24-16-.
What are the key properties of (1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione?
(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione has a molecular weight of 436.60 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione is sourced from PubChem (CID 56694003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).