2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine

C28H20N2OS — CID 5055033

IUPAC2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine
SMILESCc1ccc(/N=c2\oc3ccc4ccccc4c3cc2-c2nc3ccccc3s2)cc1C
InChIInChI=1S/C28H20N2OS/c1-17-11-13-20(15-18(17)2)29-27-23(28-30-24-9-5-6-10-26(24)32-28)16-22-21-8-4-3-7-19(21)12-14-25(22)31-27/h3-16H,1-2H3/b29-27-
InChIKeyQGPDYVYNZIXPKE-OHYPFYFLSA-N
MW432.55 g/mol
LogP7.71
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine

2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine (PubChem CID 5055033) has the molecular formula C28H20N2OS and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine
PubChem CID5055033
Molecular FormulaC28H20N2OS
Molecular Weight432.55 g/mol
Exact Mass432.13
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine
SMILESCc1ccc(/N=c2\oc3ccc4ccccc4c3cc2-c2nc3ccccc3s2)cc1C
InChIInChI=1S/C28H20N2OS/c1-17-11-13-20(15-18(17)2)29-27-23(28-30-24-9-5-6-10-26(24)32-28)16-22-21-8-4-3-7-19(21)12-14-25(22)31-27/h3-16H,1-2H3/b29-27-
InChIKeyQGPDYVYNZIXPKE-OHYPFYFLSA-N
XLogP7.71
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine (CID 5055033) is 2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine is Cc1ccc(/N=c2\oc3ccc4ccccc4c3cc2-c2nc3ccccc3s2)cc1C.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine?
The InChIKey is QGPDYVYNZIXPKE-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H20N2OS/c1-17-11-13-20(15-18(17)2)29-27-23(28-30-24-9-5-6-10-26(24)32-28)16-22-21-8-4-3-7-19(21)12-14-25(22)31-27/h3-16H,1-2H3/b29-27-.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine?
2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine has a molecular weight of 432.55 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine is sourced from PubChem (CID 5055033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).