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

C20H12N2OS — CID 5008620

IUPAC2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-imine
SMILES[H]/N=c1\oc2ccc3ccccc3c2cc1-c1nc2ccccc2s1
InChIInChI=1S/C20H12N2OS/c21-19-15(20-22-16-7-3-4-8-18(16)24-20)11-14-13-6-2-1-5-12(13)9-10-17(14)23-19/h1-11,21H/b21-19-
InChIKeyMDXKVEKIUALTHH-VZCXRCSSSA-N
MW328.40 g/mol
LogP5.34
Rot. Bonds1

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

2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-imine (PubChem CID 5008620) has the molecular formula C20H12N2OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-imine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-imine
PubChem CID5008620
Molecular FormulaC20H12N2OS
Molecular Weight328.40 g/mol
Exact Mass328.07
IUPAC Name2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-imine
SMILES[H]/N=c1\oc2ccc3ccccc3c2cc1-c1nc2ccccc2s1
InChIInChI=1S/C20H12N2OS/c21-19-15(20-22-16-7-3-4-8-18(16)24-20)11-14-13-6-2-1-5-12(13)9-10-17(14)23-19/h1-11,21H/b21-19-
InChIKeyMDXKVEKIUALTHH-VZCXRCSSSA-N
XLogP5.34
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.40
LogP ≤ 55.34
H-Bond Donors ≤ 51
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)benzo[f]chromen-3-imine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-imine (CID 5008620) is 2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-imine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-imine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-imine is [H]/N=c1\oc2ccc3ccccc3c2cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-imine?
The InChIKey is MDXKVEKIUALTHH-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H12N2OS/c21-19-15(20-22-16-7-3-4-8-18(16)24-20)11-14-13-6-2-1-5-12(13)9-10-17(14)23-19/h1-11,21H/b21-19-.
What are the key properties of 2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-imine?
2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-imine has a molecular weight of 328.40 g/mol, XLogP of 5.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-imine is sourced from PubChem (CID 5008620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).