2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol

C26H25N3O3S — CID 135778684

IUPAC2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol
SMILESC=CC/N=c1\scc(-c2cc(OC)ccc2OC)n1N=C(C)c1ccc2ccccc2c1O
InChIInChI=1S/C26H25N3O3S/c1-5-14-27-26-29(23(16-33-26)22-15-19(31-3)11-13-24(22)32-4)28-17(2)20-12-10-18-8-6-7-9-21(18)25(20)30/h5-13,15-16,30H,1,14H2,2-4H3/b27-26-,28-17?
InChIKeyPEBNSVVXMNFFED-ITDMPDGGSA-N
MW459.57 g/mol
LogP5.45
Rot. Bonds7

About 2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol

2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol (PubChem CID 135778684) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol
PubChem CID135778684
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol
SMILESC=CC/N=c1\scc(-c2cc(OC)ccc2OC)n1N=C(C)c1ccc2ccccc2c1O
InChIInChI=1S/C26H25N3O3S/c1-5-14-27-26-29(23(16-33-26)22-15-19(31-3)11-13-24(22)32-4)28-17(2)20-12-10-18-8-6-7-9-21(18)25(20)30/h5-13,15-16,30H,1,14H2,2-4H3/b27-26-,28-17?
InChIKeyPEBNSVVXMNFFED-ITDMPDGGSA-N
XLogP5.45
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-(2,5-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23767611
2-[N-[4-(2,5-dimethoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]phenol
CID 135849922
5-methoxy-2-[C-methyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol
CID 135713319
(Z)-4-(2,5-dimethoxyphenyl)-N-ethyl-3-[(Z)-1-(furan-2-yl)ethylideneamino]-1,3-thiazol-2-imine
CID 6283588
2-[N-[4-(4-bromophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135554108
1-[[4-(2,5-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]naphthalen-2-ol
CID 135776075
4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135813503
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23932545
4-[C-methyl-N-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)carbonimidoyl]benzene-1,3-diol
CID 135770844
4-(2,4-dimethoxyphenyl)-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 23732067
4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-(pentan-3-ylideneamino)-1,3-thiazol-2-imine
CID 23994084
2-[N-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol
CID 135819318

Frequently Asked Questions

What is the IUPAC name of 2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol?
The IUPAC name of 2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol (CID 135778684) is 2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol.
What is the SMILES notation for 2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol?
The canonical SMILES for 2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol is C=CC/N=c1\scc(-c2cc(OC)ccc2OC)n1N=C(C)c1ccc2ccccc2c1O.
What is the InChIKey of 2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol?
The InChIKey is PEBNSVVXMNFFED-ITDMPDGGSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-5-14-27-26-29(23(16-33-26)22-15-19(31-3)11-13-24(22)32-4)28-17(2)20-12-10-18-8-6-7-9-21(18)25(20)30/h5-13,15-16,30H,1,14H2,2-4H3/b27-26-,28-17?.
What are the key properties of 2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol?
2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol has a molecular weight of 459.57 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol is sourced from PubChem (CID 135778684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).