4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine

C21H21N3OS2 — CID 23824278

IUPAC4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccccc2OC)n1N=Cc1ccc(SC)cc1
InChIInChI=1S/C21H21N3OS2/c1-4-13-22-21-24(23-14-16-9-11-17(26-3)12-10-16)19(15-27-21)18-7-5-6-8-20(18)25-2/h4-12,14-15H,1,13H2,2-3H3/b22-21-,23-14?
InChIKeyPNDGTPDQVYEAGR-ZVQXNALJSA-N
MW395.55 g/mol
LogP4.92
Rot. Bonds7

About 4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine

4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 23824278) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID23824278
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccccc2OC)n1N=Cc1ccc(SC)cc1
InChIInChI=1S/C21H21N3OS2/c1-4-13-22-21-24(23-14-16-9-11-17(26-3)12-10-16)19(15-27-21)18-7-5-6-8-20(18)25-2/h4-12,14-15H,1,13H2,2-3H3/b22-21-,23-14?
InChIKeyPNDGTPDQVYEAGR-ZVQXNALJSA-N
XLogP4.92
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2401260
3-(2,2-diphenylethylideneamino)-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23734721
3-(benzylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23911393
4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23790499
2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135839028
4-naphthalen-1-yl-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23823524
4-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23909173
4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23852726
4-(2-bromophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23935911
N-benzyl-4-methyl-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23736817
4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135813515
2,6-dibromo-4-[[4-(2-methoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135843358

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (CID 23824278) is 4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccccc2OC)n1N=Cc1ccc(SC)cc1.
What is the InChIKey of 4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is PNDGTPDQVYEAGR-ZVQXNALJSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-4-13-22-21-24(23-14-16-9-11-17(26-3)12-10-16)19(15-27-21)18-7-5-6-8-20(18)25-2/h4-12,14-15H,1,13H2,2-3H3/b22-21-,23-14?.
What are the key properties of 4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 395.55 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23824278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).