6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C21H19FN4O2S — CID 23820906

IUPAC6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\C)c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O2S/c1-3-16(13-4-7-15(22)8-5-13)25-26-18(12-29-21(26)23-2)14-6-9-19-17(10-14)24-20(27)11-28-19/h4-10,12H,3,11H2,1-2H3,(H,24,27)/b23-21-,25-16?
InChIKeySUPRXZDBNDXGQL-BLBQZMNJSA-N
MW410.47 g/mol
LogP3.88
Rot. Bonds4

About 6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23820906) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23820906
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\C)c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O2S/c1-3-16(13-4-7-15(22)8-5-13)25-26-18(12-29-21(26)23-2)14-6-9-19-17(10-14)24-20(27)11-28-19/h4-10,12H,3,11H2,1-2H3,(H,24,27)/b23-21-,25-16?
InChIKeySUPRXZDBNDXGQL-BLBQZMNJSA-N
XLogP3.88
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-ethylimino-3-[1-(4-hydroxyphenyl)propylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135856215
6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23789928
6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23959439
6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135605628
6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966477
6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23818892
6-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23849754
6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2998954
6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23931899
6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135700359
6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 6030525
6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23934024

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23820906) is 6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CCC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\C)c1ccc(F)cc1.
What is the InChIKey of 6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SUPRXZDBNDXGQL-BLBQZMNJSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-3-16(13-4-7-15(22)8-5-13)25-26-18(12-29-21(26)23-2)14-6-9-19-17(10-14)24-20(27)11-28-19/h4-10,12H,3,11H2,1-2H3,(H,24,27)/b23-21-,25-16?.
What are the key properties of 6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 410.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23820906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).