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

C20H18FN3O2S — CID 23959439

IUPAC6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCCn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2S/c1-2-9-24-17(12-27-20(24)22-15-6-4-14(21)5-7-15)13-3-8-18-16(10-13)23-19(25)11-26-18/h3-8,10,12H,2,9,11H2,1H3,(H,23,25)/b22-20-
InChIKeyCKTNWFXXPLVBSO-XDOYNYLZSA-N
MW383.45 g/mol
LogP4.33
Rot. Bonds4

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

6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23959439) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23959439
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCCn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2S/c1-2-9-24-17(12-27-20(24)22-15-6-4-14(21)5-7-15)13-3-8-18-16(10-13)23-19(25)11-26-18/h3-8,10,12H,2,9,11H2,1H3,(H,23,25)/b22-20-
InChIKeyCKTNWFXXPLVBSO-XDOYNYLZSA-N
XLogP4.33
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966477
6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23907076
6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23857312
6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23739058
6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989451
6-[2-(2,4-difluorophenyl)imino-3-prop-2-enyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23734261
6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23732790
6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23828577
6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23960054
6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23794285
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-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23820906

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23959439) is 6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CCCn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(F)cc1.
What is the InChIKey of 6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CKTNWFXXPLVBSO-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-2-9-24-17(12-27-20(24)22-15-6-4-14(21)5-7-15)13-3-8-18-16(10-13)23-19(25)11-26-18/h3-8,10,12H,2,9,11H2,1H3,(H,23,25)/b22-20-.
What are the key properties of 6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 383.45 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23959439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).