6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C23H24N4O3S — CID 2370050

IUPAC6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCc1ccc(C=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\CCOC)cc1
InChIInChI=1S/C23H24N4O3S/c1-3-16-4-6-17(7-5-16)13-25-27-20(15-31-23(27)24-10-11-29-2)18-8-9-21-19(12-18)26-22(28)14-30-21/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,26,28)/b24-23-,25-13?
InChIKeyINCSFWHUWPHWAN-WTBSZUDJSA-N
MW436.54 g/mol
LogP3.54
Rot. Bonds7

About 6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 2370050) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID2370050
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCc1ccc(C=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\CCOC)cc1
InChIInChI=1S/C23H24N4O3S/c1-3-16-4-6-17(7-5-16)13-25-27-20(15-31-23(27)24-10-11-29-2)18-8-9-21-19(12-18)26-22(28)14-30-21/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,26,28)/b24-23-,25-13?
InChIKeyINCSFWHUWPHWAN-WTBSZUDJSA-N
XLogP3.54
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23878824
6-[2-ethylimino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23913364
6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23791464
6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2110128
6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23910824
6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135814328
6-[3-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135681242
6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135736793
6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2998954
6-[3-[(3,4-dihydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135839078
4-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 2364898
6-[3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135401311

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 2370050) is 6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CCc1ccc(C=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\CCOC)cc1.
What is the InChIKey of 6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is INCSFWHUWPHWAN-WTBSZUDJSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-3-16-4-6-17(7-5-16)13-25-27-20(15-31-23(27)24-10-11-29-2)18-8-9-21-19(12-18)26-22(28)14-30-21/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,26,28)/b24-23-,25-13?.
What are the key properties of 6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 436.54 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2370050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).