2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione

C24H17I2NO2S — CID 10146042

IUPAC2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione
SMILESCCN1C(=C(C(=O)c2ccc(I)cc2)C(=O)c2ccc(I)cc2)Sc2ccccc21
InChIInChI=1S/C24H17I2NO2S/c1-2-27-19-5-3-4-6-20(19)30-24(27)21(22(28)15-7-11-17(25)12-8-15)23(29)16-9-13-18(26)14-10-16/h3-14H,2H2,1H3
InChIKeyRNIFUHCWZLRZJB-UHFFFAOYSA-N
MW637.28 g/mol
LogP6.81
Rot. Bonds5

About 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione

2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione (PubChem CID 10146042) has the molecular formula C24H17I2NO2S and a molecular weight of 637.28 g/mol. Its IUPAC name is 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione.

Molecular Properties

Compound Name2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione
PubChem CID10146042
Molecular FormulaC24H17I2NO2S
Molecular Weight637.28 g/mol
Exact Mass636.91
IUPAC Name2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione
SMILESCCN1C(=C(C(=O)c2ccc(I)cc2)C(=O)c2ccc(I)cc2)Sc2ccccc21
InChIInChI=1S/C24H17I2NO2S/c1-2-27-19-5-3-4-6-20(19)30-24(27)21(22(28)15-7-11-17(25)12-8-15)23(29)16-9-13-18(26)14-10-16/h3-14H,2H2,1H3
InChIKeyRNIFUHCWZLRZJB-UHFFFAOYSA-N
XLogP6.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.28
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione?
The IUPAC name of 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione (CID 10146042) is 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione.
What is the SMILES notation for 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione?
The canonical SMILES for 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione is CCN1C(=C(C(=O)c2ccc(I)cc2)C(=O)c2ccc(I)cc2)Sc2ccccc21.
What is the InChIKey of 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione?
The InChIKey is RNIFUHCWZLRZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17I2NO2S/c1-2-27-19-5-3-4-6-20(19)30-24(27)21(22(28)15-7-11-17(25)12-8-15)23(29)16-9-13-18(26)14-10-16/h3-14H,2H2,1H3.
What are the key properties of 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione?
2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione has a molecular weight of 637.28 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-bis(4-iodophenyl)propane-1,3-dione is sourced from PubChem (CID 10146042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).