3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine

C18H14FN3O2S — CID 2377110

IUPAC3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccccc2F)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14FN3O2S/c1-20-18-22(15(10-25-18)13-4-2-3-5-14(13)19)21-9-12-6-7-16-17(8-12)24-11-23-16/h2-10H,11H2,1H3/b20-18-,21-9?
InChIKeyLTLRUHHMNOBOBN-DPGKWCMJSA-N
MW355.39 g/mol
LogP3.50
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine

3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine (PubChem CID 2377110) has the molecular formula C18H14FN3O2S and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
PubChem CID2377110
Molecular FormulaC18H14FN3O2S
Molecular Weight355.39 g/mol
Exact Mass355.08
IUPAC Name3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccccc2F)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14FN3O2S/c1-20-18-22(15(10-25-18)13-4-2-3-5-14(13)19)21-9-12-6-7-16-17(8-12)24-11-23-16/h2-10H,11H2,1H3/b20-18-,21-9?
InChIKeyLTLRUHHMNOBOBN-DPGKWCMJSA-N
XLogP3.50
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl-[4-methyl-3-(piperonylideneamino)-4-thiazolin-2-ylidene]amine
CID 6903606
(E)-3-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2-phenylethyl)-1,3-thiazol-2-imine
CID 9663990
N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135686705
(2Z,NE)-N-benzylidene-4-(3,4-dimethoxyphenyl)-2-(phenylimino)thiazol-3(2H)-amine
CID 6882342
(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
CID 6903181
(E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine
CID 9560799
(Z)-3-[(Z)-benzylideneamino]-4-(3,4-dimethoxyphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 5599817
4-[4-(difluoromethoxy)phenyl]-3-[(2-fluorophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 2365554
4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 2383478
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-1,3-thiazol-2-imine
CID 2390689
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2399963
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2401264

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine (CID 2377110) is 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccccc2F)n1N=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?
The InChIKey is LTLRUHHMNOBOBN-DPGKWCMJSA-N. The full InChI is InChI=1S/C18H14FN3O2S/c1-20-18-22(15(10-25-18)13-4-2-3-5-14(13)19)21-9-12-6-7-16-17(8-12)24-11-23-16/h2-10H,11H2,1H3/b20-18-,21-9?.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine has a molecular weight of 355.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine is sourced from PubChem (CID 2377110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).