4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol

C22H23N3O5S — CID 46698925

IUPAC4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol
SMILESCOc1cc(/C=N/n2c(-c3ccc(O)cc3O)cs/c2=N\C2CC2)cc(OC)c1OC
InChIInChI=1S/C22H23N3O5S/c1-28-19-8-13(9-20(29-2)21(19)30-3)11-23-25-17(12-31-22(25)24-14-4-5-14)16-7-6-15(26)10-18(16)27/h6-12,14,26-27H,4-5H2,1-3H3/b23-11+,24-22-
InChIKeyNRCIEXBBIKABFI-BEQDUNLMSA-N
MW441.51 g/mol
LogP3.60
Rot. Bonds7

About 4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol

4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol (PubChem CID 46698925) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol
PubChem CID46698925
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol
SMILESCOc1cc(/C=N/n2c(-c3ccc(O)cc3O)cs/c2=N\C2CC2)cc(OC)c1OC
InChIInChI=1S/C22H23N3O5S/c1-28-19-8-13(9-20(29-2)21(19)30-3)11-23-25-17(12-31-22(25)24-14-4-5-14)16-7-6-15(26)10-18(16)27/h6-12,14,26-27H,4-5H2,1-3H3/b23-11+,24-22-
InChIKeyNRCIEXBBIKABFI-BEQDUNLMSA-N
XLogP3.60
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol?
The IUPAC name of 4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol (CID 46698925) is 4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol?
The canonical SMILES for 4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol is COc1cc(/C=N/n2c(-c3ccc(O)cc3O)cs/c2=N\C2CC2)cc(OC)c1OC.
What is the InChIKey of 4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol?
The InChIKey is NRCIEXBBIKABFI-BEQDUNLMSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-28-19-8-13(9-20(29-2)21(19)30-3)11-23-25-17(12-31-22(25)24-14-4-5-14)16-7-6-15(26)10-18(16)27/h6-12,14,26-27H,4-5H2,1-3H3/b23-11+,24-22-.
What are the key properties of 4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol?
4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol has a molecular weight of 441.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol is sourced from PubChem (CID 46698925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).