6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C23H22N4O4S — CID 135551307

IUPAC6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESC=C(C)C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C(C)c1ccc(O)cc1O
InChIInChI=1S/C23H22N4O4S/c1-13(2)10-24-23-27(26-14(3)17-6-5-16(28)9-20(17)29)19(12-32-23)15-4-7-21-18(8-15)25-22(30)11-31-21/h4-9,12,28-29H,1,10-11H2,2-3H3,(H,25,30)/b24-23-,26-14?
InChIKeyAYZRSGHQGNMZSC-PLGUPOGLSA-N
MW450.52 g/mol
LogP3.71
Rot. Bonds5

About 6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 135551307) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID135551307
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESC=C(C)C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C(C)c1ccc(O)cc1O
InChIInChI=1S/C23H22N4O4S/c1-13(2)10-24-23-27(26-14(3)17-6-5-16(28)9-20(17)29)19(12-32-23)15-4-7-21-18(8-15)25-22(30)11-31-21/h4-9,12,28-29H,1,10-11H2,2-3H3,(H,25,30)/b24-23-,26-14?
InChIKeyAYZRSGHQGNMZSC-PLGUPOGLSA-N
XLogP3.71
TPSA108.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135692934
6-[3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23934414
6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23988421
6-[3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23877252
6-[2-ethylimino-3-[1-(4-hydroxyphenyl)propylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135856215
6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2383910
6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989812
6-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23791505
6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135625663
6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135610280
6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23931899
4-[N-[2-ethylimino-4-(4-methylphenyl)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135822977

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 135551307) is 6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is C=C(C)C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C(C)c1ccc(O)cc1O.
What is the InChIKey of 6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is AYZRSGHQGNMZSC-PLGUPOGLSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-13(2)10-24-23-27(26-14(3)17-6-5-16(28)9-20(17)29)19(12-32-23)15-4-7-21-18(8-15)25-22(30)11-31-21/h4-9,12,28-29H,1,10-11H2,2-3H3,(H,25,30)/b24-23-,26-14?.
What are the key properties of 6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 450.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135551307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).