(5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid

C19H28N2O5S2 — CID 6439420

IUPAC(5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid
SMILESCC(C)(C)c1cc(/C=C2\SC(N)=NC2=O)cc(C(C)(C)C)c1O.CS(=O)(=O)O
InChIInChI=1S/C18H24N2O2S.CH4O3S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13;1-5(2,3)4/h7-9,21H,1-6H3,(H2,19,20,22);1H3,(H,2,3,4)/b13-9-;
InChIKeyBAZGFSKJAVQJJI-CHHCPSLASA-N
MW428.58 g/mol
LogP3.42
Rot. Bonds1

About (5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid

(5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid (PubChem CID 6439420) has the molecular formula C19H28N2O5S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid.

Molecular Properties

Compound Name(5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid
PubChem CID6439420
Molecular FormulaC19H28N2O5S2
Molecular Weight428.58 g/mol
Exact Mass428.14
IUPAC Name(5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid
SMILESCC(C)(C)c1cc(/C=C2\SC(N)=NC2=O)cc(C(C)(C)C)c1O.CS(=O)(=O)O
InChIInChI=1S/C18H24N2O2S.CH4O3S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13;1-5(2,3)4/h7-9,21H,1-6H3,(H2,19,20,22);1H3,(H,2,3,4)/b13-9-;
InChIKeyBAZGFSKJAVQJJI-CHHCPSLASA-N
XLogP3.42
TPSA130.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid?
The IUPAC name of (5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid (CID 6439420) is (5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid.
What is the SMILES notation for (5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid?
The canonical SMILES for (5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid is CC(C)(C)c1cc(/C=C2\SC(N)=NC2=O)cc(C(C)(C)C)c1O.CS(=O)(=O)O.
What is the InChIKey of (5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid?
The InChIKey is BAZGFSKJAVQJJI-CHHCPSLASA-N. The full InChI is InChI=1S/C18H24N2O2S.CH4O3S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13;1-5(2,3)4/h7-9,21H,1-6H3,(H2,19,20,22);1H3,(H,2,3,4)/b13-9-;.
What are the key properties of (5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid?
(5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid has a molecular weight of 428.58 g/mol, XLogP of 3.42, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid is sourced from PubChem (CID 6439420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).