4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol

C21H23N3OS — CID 135594175

IUPAC4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol
SMILESCCC(=Nn1c(-c2ccccc2)cs/c1=N\C(C)C)c1ccc(O)cc1
InChIInChI=1S/C21H23N3OS/c1-4-19(16-10-12-18(25)13-11-16)23-24-20(17-8-6-5-7-9-17)14-26-21(24)22-15(2)3/h5-15,25H,4H2,1-3H3/b22-21-,23-19?
InChIKeyLICAIKLTOFEOCR-LTNAJGIISA-N
MW365.50 g/mol
LogP4.89
Rot. Bonds5

About 4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol

4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol (PubChem CID 135594175) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol.

Molecular Properties

Compound Name4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol
PubChem CID135594175
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol
SMILESCCC(=Nn1c(-c2ccccc2)cs/c1=N\C(C)C)c1ccc(O)cc1
InChIInChI=1S/C21H23N3OS/c1-4-19(16-10-12-18(25)13-11-16)23-24-20(17-8-6-5-7-9-17)14-26-21(24)22-15(2)3/h5-15,25H,4H2,1-3H3/b22-21-,23-19?
InChIKeyLICAIKLTOFEOCR-LTNAJGIISA-N
XLogP4.89
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol?
The IUPAC name of 4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol (CID 135594175) is 4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol.
What is the SMILES notation for 4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol?
The canonical SMILES for 4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol is CCC(=Nn1c(-c2ccccc2)cs/c1=N\C(C)C)c1ccc(O)cc1.
What is the InChIKey of 4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol?
The InChIKey is LICAIKLTOFEOCR-LTNAJGIISA-N. The full InChI is InChI=1S/C21H23N3OS/c1-4-19(16-10-12-18(25)13-11-16)23-24-20(17-8-6-5-7-9-17)14-26-21(24)22-15(2)3/h5-15,25H,4H2,1-3H3/b22-21-,23-19?.
What are the key properties of 4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol?
4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol has a molecular weight of 365.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-ethyl-N-(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)carbonimidoyl]phenol is sourced from PubChem (CID 135594175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).