4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol

C22H18N2O2S — CID 23833554

IUPAC4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol
SMILESOc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)cc1O
InChIInChI=1S/C22H18N2O2S/c25-20-12-11-17(13-21(20)26)19-15-27-22(23-18-9-5-2-6-10-18)24(19)14-16-7-3-1-4-8-16/h1-13,15,25-26H,14H2/b23-22-
InChIKeyNFRXKUKWIVZYMC-FCQUAONHSA-N
MW374.47 g/mol
LogP4.91
Rot. Bonds4

About 4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol

4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol (PubChem CID 23833554) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol
PubChem CID23833554
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol
SMILESOc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)cc1O
InChIInChI=1S/C22H18N2O2S/c25-20-12-11-17(13-21(20)26)19-15-27-22(23-18-9-5-2-6-10-18)24(19)14-16-7-3-1-4-8-16/h1-13,15,25-26H,14H2/b23-22-
InChIKeyNFRXKUKWIVZYMC-FCQUAONHSA-N
XLogP4.91
TPSA57.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol?
The IUPAC name of 4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol (CID 23833554) is 4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol?
The canonical SMILES for 4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol is Oc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)cc1O.
What is the InChIKey of 4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol?
The InChIKey is NFRXKUKWIVZYMC-FCQUAONHSA-N. The full InChI is InChI=1S/C22H18N2O2S/c25-20-12-11-17(13-21(20)26)19-15-27-22(23-18-9-5-2-6-10-18)24(19)14-16-7-3-1-4-8-16/h1-13,15,25-26H,14H2/b23-22-.
What are the key properties of 4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol?
4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol has a molecular weight of 374.47 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol is sourced from PubChem (CID 23833554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).