4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

C22H21Cl2N3O3S — CID 23852726

IUPAC4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1N=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H21Cl2N3O3S/c1-5-8-25-22-27(18(13-31-22)16-7-6-15(23)11-17(16)24)26-12-14-9-19(28-2)21(30-4)20(10-14)29-3/h5-7,9-13H,1,8H2,2-4H3/b25-22-,26-12?
InChIKeyZIMIFJDSUYMFAU-WUIFGJMWSA-N
MW478.40 g/mol
LogP5.52
Rot. Bonds8

About 4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23852726) has the molecular formula C22H21Cl2N3O3S and a molecular weight of 478.40 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID23852726
Molecular FormulaC22H21Cl2N3O3S
Molecular Weight478.40 g/mol
Exact Mass477.07
IUPAC Name4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1N=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H21Cl2N3O3S/c1-5-8-25-22-27(18(13-31-22)16-7-6-15(23)11-17(16)24)26-12-14-9-19(28-2)21(30-4)20(10-14)29-3/h5-7,9-13H,1,8H2,2-4H3/b25-22-,26-12?
InChIKeyZIMIFJDSUYMFAU-WUIFGJMWSA-N
XLogP5.52
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 23852726) is 4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1N=Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is ZIMIFJDSUYMFAU-WUIFGJMWSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3S/c1-5-8-25-22-27(18(13-31-22)16-7-6-15(23)11-17(16)24)26-12-14-9-19(28-2)21(30-4)20(10-14)29-3/h5-7,9-13H,1,8H2,2-4H3/b25-22-,26-12?.
What are the key properties of 4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 478.40 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23852726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).