2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione

C30H21N5O2S2 — CID 59213999

IUPAC2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione
SMILESCc1csc(-c2nc(CN3C(=O)c4ccccc4C3=O)n(Cc3ccccc3)c2-c2ccc3ncsc3c2)n1
InChIInChI=1S/C30H21N5O2S2/c1-18-16-38-28(32-18)26-27(20-11-12-23-24(13-20)39-17-31-23)34(14-19-7-3-2-4-8-19)25(33-26)15-35-29(36)21-9-5-6-10-22(21)30(35)37/h2-13,16-17H,14-15H2,1H3
InChIKeyDWYXUIZTGWIHCK-UHFFFAOYSA-N
MW547.67 g/mol
LogP6.44
Rot. Bonds6

About 2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione

2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione (PubChem CID 59213999) has the molecular formula C30H21N5O2S2 and a molecular weight of 547.67 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione
PubChem CID59213999
Molecular FormulaC30H21N5O2S2
Molecular Weight547.67 g/mol
Exact Mass547.11
IUPAC Name2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione
SMILESCc1csc(-c2nc(CN3C(=O)c4ccccc4C3=O)n(Cc3ccccc3)c2-c2ccc3ncsc3c2)n1
InChIInChI=1S/C30H21N5O2S2/c1-18-16-38-28(32-18)26-27(20-11-12-23-24(13-20)39-17-31-23)34(14-19-7-3-2-4-8-19)25(33-26)15-35-29(36)21-9-5-6-10-22(21)30(35)37/h2-13,16-17H,14-15H2,1H3
InChIKeyDWYXUIZTGWIHCK-UHFFFAOYSA-N
XLogP6.44
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione (CID 59213999) is 2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione is Cc1csc(-c2nc(CN3C(=O)c4ccccc4C3=O)n(Cc3ccccc3)c2-c2ccc3ncsc3c2)n1.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is DWYXUIZTGWIHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5O2S2/c1-18-16-38-28(32-18)26-27(20-11-12-23-24(13-20)39-17-31-23)34(14-19-7-3-2-4-8-19)25(33-26)15-35-29(36)21-9-5-6-10-22(21)30(35)37/h2-13,16-17H,14-15H2,1H3.
What are the key properties of 2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione?
2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 547.67 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 59213999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).