6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C23H17FN4O3S — CID 23732790

IUPAC6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2ccc(F)cc2)o1
InChIInChI=1S/C23H17FN4O3S/c1-14-2-8-18(31-14)11-25-28-20(13-32-23(28)26-17-6-4-16(24)5-7-17)15-3-9-21-19(10-15)27-22(29)12-30-21/h2-11,13H,12H2,1H3,(H,27,29)/b25-11?,26-23-
InChIKeyFUFKTIIXWGDPAM-BFUNBBSWSA-N
MW448.48 g/mol
LogP4.70
Rot. Bonds4

About 6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23732790) has the molecular formula C23H17FN4O3S and a molecular weight of 448.48 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23732790
Molecular FormulaC23H17FN4O3S
Molecular Weight448.48 g/mol
Exact Mass448.10
IUPAC Name6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2ccc(F)cc2)o1
InChIInChI=1S/C23H17FN4O3S/c1-14-2-8-18(31-14)11-25-28-20(13-32-23(28)26-17-6-4-16(24)5-7-17)15-3-9-21-19(10-15)27-22(29)12-30-21/h2-11,13H,12H2,1H3,(H,27,29)/b25-11?,26-23-
InChIKeyFUFKTIIXWGDPAM-BFUNBBSWSA-N
XLogP4.70
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135700359
6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23959439
6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23764226
6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966477
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-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135779418
6-[2-(2,4-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135847417
6-[2-(2,3-dimethylphenyl)imino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23932224
6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135759249
6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135739864
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-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23732790) is 6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1ccc(C=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2ccc(F)cc2)o1.
What is the InChIKey of 6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FUFKTIIXWGDPAM-BFUNBBSWSA-N. The full InChI is InChI=1S/C23H17FN4O3S/c1-14-2-8-18(31-14)11-25-28-20(13-32-23(28)26-17-6-4-16(24)5-7-17)15-3-9-21-19(10-15)27-22(29)12-30-21/h2-11,13H,12H2,1H3,(H,27,29)/b25-11?,26-23-.
What are the key properties of 6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 448.48 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23732790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).