5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one

C29H24N2O2S — CID 59935274

IUPAC5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one
SMILES[C-]#[N+]C1=C(c2ccc(C)cc2)C(=C/C=C2\Sc3ccc4ccccc4c3N2CCCC)OC1=O
InChIInChI=1S/C29H24N2O2S/c1-4-5-18-31-25(34-24-16-14-20-8-6-7-9-22(20)28(24)31)17-15-23-26(27(30-3)29(32)33-23)21-12-10-19(2)11-13-21/h6-17H,4-5,18H2,1-2H3/b23-15?,25-17-
InChIKeyGRKRWZYKRJYXTO-RXRVGGQBSA-N
MW464.59 g/mol
LogP7.47
Rot. Bonds5

About 5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one

5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one (PubChem CID 59935274) has the molecular formula C29H24N2O2S and a molecular weight of 464.59 g/mol. Its IUPAC name is 5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one.

Molecular Properties

Compound Name5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one
PubChem CID59935274
Molecular FormulaC29H24N2O2S
Molecular Weight464.59 g/mol
Exact Mass464.16
IUPAC Name5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one
SMILES[C-]#[N+]C1=C(c2ccc(C)cc2)C(=C/C=C2\Sc3ccc4ccccc4c3N2CCCC)OC1=O
InChIInChI=1S/C29H24N2O2S/c1-4-5-18-31-25(34-24-16-14-20-8-6-7-9-22(20)28(24)31)17-15-23-26(27(30-3)29(32)33-23)21-12-10-19(2)11-13-21/h6-17H,4-5,18H2,1-2H3/b23-15?,25-17-
InChIKeyGRKRWZYKRJYXTO-RXRVGGQBSA-N
XLogP7.47
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one?
The IUPAC name of 5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one (CID 59935274) is 5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one.
What is the SMILES notation for 5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one?
The canonical SMILES for 5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one is [C-]#[N+]C1=C(c2ccc(C)cc2)C(=C/C=C2\Sc3ccc4ccccc4c3N2CCCC)OC1=O.
What is the InChIKey of 5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one?
The InChIKey is GRKRWZYKRJYXTO-RXRVGGQBSA-N. The full InChI is InChI=1S/C29H24N2O2S/c1-4-5-18-31-25(34-24-16-14-20-8-6-7-9-22(20)28(24)31)17-15-23-26(27(30-3)29(32)33-23)21-12-10-19(2)11-13-21/h6-17H,4-5,18H2,1-2H3/b23-15?,25-17-.
What are the key properties of 5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one?
5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one has a molecular weight of 464.59 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one is sourced from PubChem (CID 59935274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).