2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine

C17H22N4O2S — CID 10807549

IUPAC2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine
SMILESCC(C)c1cc(/C=C2\SC(N=C(N)N)=NC2=O)cc(C(C)C)c1O
InChIInChI=1S/C17H22N4O2S/c1-8(2)11-5-10(6-12(9(3)4)14(11)22)7-13-15(23)20-17(24-13)21-16(18)19/h5-9,22H,1-4H3,(H4,18,19,20,21,23)/b13-7-
InChIKeyKVRGMJQYLQFFQG-QPEQYQDCSA-N
MW346.46 g/mol
LogP2.88
Rot. Bonds3

About 2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine

2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine (PubChem CID 10807549) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine
PubChem CID10807549
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine
SMILESCC(C)c1cc(/C=C2\SC(N=C(N)N)=NC2=O)cc(C(C)C)c1O
InChIInChI=1S/C17H22N4O2S/c1-8(2)11-5-10(6-12(9(3)4)14(11)22)7-13-15(23)20-17(24-13)21-16(18)19/h5-9,22H,1-4H3,(H4,18,19,20,21,23)/b13-7-
InChIKeyKVRGMJQYLQFFQG-QPEQYQDCSA-N
XLogP2.88
TPSA114.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine (CID 10807549) is 2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine is CC(C)c1cc(/C=C2\SC(N=C(N)N)=NC2=O)cc(C(C)C)c1O.
What is the InChIKey of 2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine?
The InChIKey is KVRGMJQYLQFFQG-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-8(2)11-5-10(6-12(9(3)4)14(11)22)7-13-15(23)20-17(24-13)21-16(18)19/h5-9,22H,1-4H3,(H4,18,19,20,21,23)/b13-7-.
What are the key properties of 2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine?
2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine has a molecular weight of 346.46 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 10807549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).