3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol

C13H15N3OS — CID 91496126

IUPAC3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol
SMILESCC(C)=NN=c1scc(-c2cccc(O)c2)n1C
InChIInChI=1S/C13H15N3OS/c1-9(2)14-15-13-16(3)12(8-18-13)10-5-4-6-11(17)7-10/h4-8,17H,1-3H3
InChIKeyFPCUFVPCRLGFBP-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.76
Rot. Bonds2

About 3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol

3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol (PubChem CID 91496126) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol
PubChem CID91496126
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol
SMILESCC(C)=NN=c1scc(-c2cccc(O)c2)n1C
InChIInChI=1S/C13H15N3OS/c1-9(2)14-15-13-16(3)12(8-18-13)10-5-4-6-11(17)7-10/h4-8,17H,1-3H3
InChIKeyFPCUFVPCRLGFBP-UHFFFAOYSA-N
XLogP2.76
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol?
The IUPAC name of 3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol (CID 91496126) is 3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol is CC(C)=NN=c1scc(-c2cccc(O)c2)n1C.
What is the InChIKey of 3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol?
The InChIKey is FPCUFVPCRLGFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9(2)14-15-13-16(3)12(8-18-13)10-5-4-6-11(17)7-10/h4-8,17H,1-3H3.
What are the key properties of 3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol?
3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol has a molecular weight of 261.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 91496126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).