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

C21H18F2N4O3S — CID 2448024

IUPAC6-[3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H18F2N4O3S/c1-2-24-21-27(25-10-13-3-6-15(7-4-13)30-20(22)23)17(12-31-21)14-5-8-18-16(9-14)26-19(28)11-29-18/h3-10,12,20H,2,11H2,1H3,(H,26,28)/b24-21-,25-10?
InChIKeyKNBSPBRCFHBIIK-HRTCUTDESA-N
MW444.46 g/mol
LogP3.95
Rot. Bonds6

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

6-[3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 2448024) has the molecular formula C21H18F2N4O3S and a molecular weight of 444.46 g/mol. Its IUPAC name is 6-[3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID2448024
Molecular FormulaC21H18F2N4O3S
Molecular Weight444.46 g/mol
Exact Mass444.11
IUPAC Name6-[3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H18F2N4O3S/c1-2-24-21-27(25-10-13-3-6-15(7-4-13)30-20(22)23)17(12-31-21)14-5-8-18-16(9-14)26-19(28)11-29-18/h3-10,12,20H,2,11H2,1H3,(H,26,28)/b24-21-,25-10?
InChIKeyKNBSPBRCFHBIIK-HRTCUTDESA-N
XLogP3.95
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 2448024) is 6-[3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 6-[3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KNBSPBRCFHBIIK-HRTCUTDESA-N. The full InChI is InChI=1S/C21H18F2N4O3S/c1-2-24-21-27(25-10-13-3-6-15(7-4-13)30-20(22)23)17(12-31-21)14-5-8-18-16(9-14)26-19(28)11-29-18/h3-10,12,20H,2,11H2,1H3,(H,26,28)/b24-21-,25-10?.
What are the key properties of 6-[3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 444.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2448024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).