2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol

C24H27N3O4S — CID 135755983

IUPAC2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
SMILESC=C(C)C/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C(C)c1ccccc1O
InChIInChI=1S/C24H27N3O4S/c1-15(2)13-25-24-27(26-16(3)18-9-7-8-10-20(18)28)19(14-32-24)17-11-21(29-4)23(31-6)22(12-17)30-5/h7-12,14,28H,1,13H2,2-6H3/b25-24-,26-16?
InChIKeyZTSFFEIMPWFCSD-UEWNHRNQSA-N
MW453.56 g/mol
LogP4.70
Rot. Bonds8

About 2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol

2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol (PubChem CID 135755983) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol.

Molecular Properties

Compound Name2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
PubChem CID135755983
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
SMILESC=C(C)C/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C(C)c1ccccc1O
InChIInChI=1S/C24H27N3O4S/c1-15(2)13-25-24-27(26-16(3)18-9-7-8-10-20(18)28)19(14-32-24)17-11-21(29-4)23(31-6)22(12-17)30-5/h7-12,14,28H,1,13H2,2-6H3/b25-24-,26-16?
InChIKeyZTSFFEIMPWFCSD-UEWNHRNQSA-N
XLogP4.70
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[N-[4-(2,5-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenol
CID 135849922
N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23941442
2-methoxy-4-[[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135759290
3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxyphenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23967743
3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23905208
3-[1-(4-fluorophenyl)ethylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23990270
4-[C-methyl-N-[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol
CID 135713318
3-[1-(furan-2-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23821389
4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine
CID 23994084
2-methoxy-5-[[4-(4-methylphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 23964685
6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135551307
4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol
CID 135770844

Frequently Asked Questions

What is the IUPAC name of 2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol?
The IUPAC name of 2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol (CID 135755983) is 2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol.
What is the SMILES notation for 2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol?
The canonical SMILES for 2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol is C=C(C)C/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C(C)c1ccccc1O.
What is the InChIKey of 2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol?
The InChIKey is ZTSFFEIMPWFCSD-UEWNHRNQSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-15(2)13-25-24-27(26-16(3)18-9-7-8-10-20(18)28)19(14-32-24)17-11-21(29-4)23(31-6)22(12-17)30-5/h7-12,14,28H,1,13H2,2-6H3/b25-24-,26-16?.
What are the key properties of 2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol?
2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol has a molecular weight of 453.56 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-methyl-N-[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]carbonimidoyl]phenol is sourced from PubChem (CID 135755983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).