tert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate

C28H33N3O6S — CID 23910819

IUPACtert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate
SMILESC=C(C)C/N=c1\scc(-c2ccc(OC)cc2OC)n1N=Cc1ccc(OC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C28H33N3O6S/c1-18(2)15-29-26-31(22(17-38-26)21-11-10-20(33-6)14-24(21)34-7)30-16-19-9-12-23(25(13-19)35-8)36-27(32)37-28(3,4)5/h9-14,16-17H,1,15H2,2-8H3/b29-26-,30-16?
InChIKeyRLUXFWRTERPISL-GFIFRGSWSA-N
MW539.65 g/mol
LogP5.92
Rot. Bonds9

About tert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate

tert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate (PubChem CID 23910819) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is tert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate
PubChem CID23910819
Molecular FormulaC28H33N3O6S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC Nametert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate
SMILESC=C(C)C/N=c1\scc(-c2ccc(OC)cc2OC)n1N=Cc1ccc(OC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C28H33N3O6S/c1-18(2)15-29-26-31(22(17-38-26)21-11-10-20(33-6)14-24(21)34-7)30-16-19-9-12-23(25(13-19)35-8)36-27(32)37-28(3,4)5/h9-14,16-17H,1,15H2,2-8H3/b29-26-,30-16?
InChIKeyRLUXFWRTERPISL-GFIFRGSWSA-N
XLogP5.92
TPSA92.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [2-methoxy-4-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenyl] carbonate
CID 23931328
4-(2,4-dimethoxyphenyl)-3-(1H-indol-3-ylmethylideneamino)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 135765719
4-(2,4-dimethoxyphenyl)-3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23770307
3-(butan-2-ylideneamino)-4-(2,4-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23881615
4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23935360
3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23761943
4-(2,4-dimethoxyphenyl)-3-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 23800240
2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135666205
2-methoxy-5-[[4-(4-methylphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 23964685
4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23734737
2-methoxy-4-[[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135759290
2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135581145

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate?
The IUPAC name of tert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate (CID 23910819) is tert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate?
The canonical SMILES for tert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate is C=C(C)C/N=c1\scc(-c2ccc(OC)cc2OC)n1N=Cc1ccc(OC(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate?
The InChIKey is RLUXFWRTERPISL-GFIFRGSWSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-18(2)15-29-26-31(22(17-38-26)21-11-10-20(33-6)14-24(21)34-7)30-16-19-9-12-23(25(13-19)35-8)36-27(32)37-28(3,4)5/h9-14,16-17H,1,15H2,2-8H3/b29-26-,30-16?.
What are the key properties of tert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate?
tert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate has a molecular weight of 539.65 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[[4-(2,4-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenyl] carbonate is sourced from PubChem (CID 23910819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).