4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol

C18H21N3O3S — CID 136621685

IUPAC4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
SMILESOc1ccc(/C=N/n2c(C3CC3)cs/c2=N\C2CCCC2)c(O)c1O
InChIInChI=1S/C18H21N3O3S/c22-15-8-7-12(16(23)17(15)24)9-19-21-14(11-5-6-11)10-25-18(21)20-13-3-1-2-4-13/h7-11,13,22-24H,1-6H2/b19-9+,20-18-
InChIKeyCVONJEGVLJAUIO-UTYDHLRSSA-N
MW359.45 g/mol
LogP3.27
Rot. Bonds4

About 4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol

4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (PubChem CID 136621685) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
PubChem CID136621685
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
SMILESOc1ccc(/C=N/n2c(C3CC3)cs/c2=N\C2CCCC2)c(O)c1O
InChIInChI=1S/C18H21N3O3S/c22-15-8-7-12(16(23)17(15)24)9-19-21-14(11-5-6-11)10-25-18(21)20-13-3-1-2-4-13/h7-11,13,22-24H,1-6H2/b19-9+,20-18-
InChIKeyCVONJEGVLJAUIO-UTYDHLRSSA-N
XLogP3.27
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (CID 136621685) is 4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is Oc1ccc(/C=N/n2c(C3CC3)cs/c2=N\C2CCCC2)c(O)c1O.
What is the InChIKey of 4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The InChIKey is CVONJEGVLJAUIO-UTYDHLRSSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-15-8-7-12(16(23)17(15)24)9-19-21-14(11-5-6-11)10-25-18(21)20-13-3-1-2-4-13/h7-11,13,22-24H,1-6H2/b19-9+,20-18-.
What are the key properties of 4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol has a molecular weight of 359.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-cyclopentylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 136621685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).