3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol

C13H14N2OS — CID 23797175

IUPAC3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol
SMILESC=CCn1c(C)cs/c1=N/c1cccc(O)c1
InChIInChI=1S/C13H14N2OS/c1-3-7-15-10(2)9-17-13(15)14-11-5-4-6-12(16)8-11/h3-6,8-9,16H,1,7H2,2H3/b14-13+
InChIKeyIAWVSRPVAISJKD-BUHFOSPRSA-N
MW246.34 g/mol
LogP2.98
Rot. Bonds3

About 3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol

3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol (PubChem CID 23797175) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol.

Molecular Properties

Compound Name3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol
PubChem CID23797175
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol
SMILESC=CCn1c(C)cs/c1=N/c1cccc(O)c1
InChIInChI=1S/C13H14N2OS/c1-3-7-15-10(2)9-17-13(15)14-11-5-4-6-12(16)8-11/h3-6,8-9,16H,1,7H2,2H3/b14-13+
InChIKeyIAWVSRPVAISJKD-BUHFOSPRSA-N
XLogP2.98
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol?
The IUPAC name of 3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol (CID 23797175) is 3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol.
What is the SMILES notation for 3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol?
The canonical SMILES for 3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol is C=CCn1c(C)cs/c1=N/c1cccc(O)c1.
What is the InChIKey of 3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol?
The InChIKey is IAWVSRPVAISJKD-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-3-7-15-10(2)9-17-13(15)14-11-5-4-6-12(16)8-11/h3-6,8-9,16H,1,7H2,2H3/b14-13+.
What are the key properties of 3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol?
3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol has a molecular weight of 246.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol is sourced from PubChem (CID 23797175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).