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

C19H27ClN2O3S — CID 71454417

IUPAC(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-[hydroxy(methyl)amino]-1,3-thiazol-4-one;hydrochloride
SMILESCN(O)C1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.Cl
InChIInChI=1S/C19H26N2O3S.ClH/c1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)20-17(25-14)21(7)24;/h8-10,22,24H,1-7H3;1H/b14-10-;
InChIKeyHPKGWRRIGXHJML-DZOOLQPHSA-N
MW398.96 g/mol
LogP4.70
Rot. Bonds1

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

(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-[hydroxy(methyl)amino]-1,3-thiazol-4-one;hydrochloride (PubChem CID 71454417) has the molecular formula C19H27ClN2O3S and a molecular weight of 398.96 g/mol. Its IUPAC name is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-[hydroxy(methyl)amino]-1,3-thiazol-4-one;hydrochloride.

Molecular Properties

Compound Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-[hydroxy(methyl)amino]-1,3-thiazol-4-one;hydrochloride
PubChem CID71454417
Molecular FormulaC19H27ClN2O3S
Molecular Weight398.96 g/mol
Exact Mass398.14
IUPAC Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-[hydroxy(methyl)amino]-1,3-thiazol-4-one;hydrochloride
SMILESCN(O)C1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.Cl
InChIInChI=1S/C19H26N2O3S.ClH/c1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)20-17(25-14)21(7)24;/h8-10,22,24H,1-7H3;1H/b14-10-;
InChIKeyHPKGWRRIGXHJML-DZOOLQPHSA-N
XLogP4.70
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-[hydroxy(methyl)amino]-1,3-thiazol-4-one;hydrochloride?
The IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-[hydroxy(methyl)amino]-1,3-thiazol-4-one;hydrochloride (CID 71454417) is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-[hydroxy(methyl)amino]-1,3-thiazol-4-one;hydrochloride.
What is the SMILES notation for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-[hydroxy(methyl)amino]-1,3-thiazol-4-one;hydrochloride?
The canonical SMILES for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-[hydroxy(methyl)amino]-1,3-thiazol-4-one;hydrochloride is CN(O)C1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.Cl.
What is the InChIKey of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-[hydroxy(methyl)amino]-1,3-thiazol-4-one;hydrochloride?
The InChIKey is HPKGWRRIGXHJML-DZOOLQPHSA-N. The full InChI is InChI=1S/C19H26N2O3S.ClH/c1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)20-17(25-14)21(7)24;/h8-10,22,24H,1-7H3;1H/b14-10-;.
What are the key properties of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-[hydroxy(methyl)amino]-1,3-thiazol-4-one;hydrochloride?
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-[hydroxy(methyl)amino]-1,3-thiazol-4-one;hydrochloride has a molecular weight of 398.96 g/mol, XLogP of 4.70, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-[hydroxy(methyl)amino]-1,3-thiazol-4-one;hydrochloride is sourced from PubChem (CID 71454417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).