6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C26H30N4O4S — CID 23791464

IUPAC6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccc(OCCC(C)C)c(OC)c1
InChIInChI=1S/C26H30N4O4S/c1-5-27-26-30(21(16-35-26)19-7-9-22-20(13-19)29-25(31)15-34-22)28-14-18-6-8-23(24(12-18)32-4)33-11-10-17(2)3/h6-9,12-14,16-17H,5,10-11,15H2,1-4H3,(H,29,31)/b27-26-,28-14?
InChIKeyYLINRUKXZMWQJG-GIHBQUTBSA-N
MW494.62 g/mol
LogP4.78
Rot. Bonds9

About 6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23791464) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23791464
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccc(OCCC(C)C)c(OC)c1
InChIInChI=1S/C26H30N4O4S/c1-5-27-26-30(21(16-35-26)19-7-9-22-20(13-19)29-25(31)15-34-22)28-14-18-6-8-23(24(12-18)32-4)33-11-10-17(2)3/h6-9,12-14,16-17H,5,10-11,15H2,1-4H3,(H,29,31)/b27-26-,28-14?
InChIKeyYLINRUKXZMWQJG-GIHBQUTBSA-N
XLogP4.78
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23791464) is 6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccc(OCCC(C)C)c(OC)c1.
What is the InChIKey of 6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YLINRUKXZMWQJG-GIHBQUTBSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-5-27-26-30(21(16-35-26)19-7-9-22-20(13-19)29-25(31)15-34-22)28-14-18-6-8-23(24(12-18)32-4)33-11-10-17(2)3/h6-9,12-14,16-17H,5,10-11,15H2,1-4H3,(H,29,31)/b27-26-,28-14?.
What are the key properties of 6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 494.62 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23791464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).