2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine

C19H16FN3OS — CID 91502050

IUPAC2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine
SMILES[H]/N=C/C(/C=N/[H])c1cc2sc(C3COc4ccccc4C3)nc2cc1F
InChIInChI=1S/C19H16FN3OS/c20-15-7-16-18(6-14(15)13(8-21)9-22)25-19(23-16)12-5-11-3-1-2-4-17(11)24-10-12/h1-4,6-9,12-13,21-22H,5,10H2/b21-8+,22-9+
InChIKeyWUDWCMDCMXHJMG-QFNQXPJWSA-N
MW353.42 g/mol
LogP4.54
Rot. Bonds4

About 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine

2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine (PubChem CID 91502050) has the molecular formula C19H16FN3OS and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine
PubChem CID91502050
Molecular FormulaC19H16FN3OS
Molecular Weight353.42 g/mol
Exact Mass353.10
IUPAC Name2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine
SMILES[H]/N=C/C(/C=N/[H])c1cc2sc(C3COc4ccccc4C3)nc2cc1F
InChIInChI=1S/C19H16FN3OS/c20-15-7-16-18(6-14(15)13(8-21)9-22)25-19(23-16)12-5-11-3-1-2-4-17(11)24-10-12/h1-4,6-9,12-13,21-22H,5,10H2/b21-8+,22-9+
InChIKeyWUDWCMDCMXHJMG-QFNQXPJWSA-N
XLogP4.54
TPSA69.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25110752
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210960
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210961
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212263
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212264
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212265
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212266
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25212367
[2-(2-Chloro-benzothiazol-6-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10573100
5-Fluoro-2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole
CID 11651967
(2-Benzothiazol-6-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 11793296
4-(2-(Chroman-3-yl)benzo[d]thiazol-6-yl)pyrimidin-2-amine
CID 46879638

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine?
The IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine (CID 91502050) is 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine is [H]/N=C/C(/C=N/[H])c1cc2sc(C3COc4ccccc4C3)nc2cc1F.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine?
The InChIKey is WUDWCMDCMXHJMG-QFNQXPJWSA-N. The full InChI is InChI=1S/C19H16FN3OS/c20-15-7-16-18(6-14(15)13(8-21)9-22)25-19(23-16)12-5-11-3-1-2-4-17(11)24-10-12/h1-4,6-9,12-13,21-22H,5,10H2/b21-8+,22-9+.
What are the key properties of 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine?
2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine has a molecular weight of 353.42 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine is sourced from PubChem (CID 91502050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).