6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one

C14H7ClFNO2S — CID 71591739

IUPAC6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESO=c1oc2ccc(Cl)cc2c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C14H7ClFNO2S/c15-8-1-6-12-11(7-8)13(20)17(14(18)19-12)10-4-2-9(16)3-5-10/h1-7H
InChIKeyPRMMXBJMXQHSQN-UHFFFAOYSA-N
MW307.73 g/mol
LogP4.11
Rot. Bonds1

About 6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one

6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 71591739) has the molecular formula C14H7ClFNO2S and a molecular weight of 307.73 g/mol. Its IUPAC name is 6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID71591739
Molecular FormulaC14H7ClFNO2S
Molecular Weight307.73 g/mol
Exact Mass306.99
IUPAC Name6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESO=c1oc2ccc(Cl)cc2c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C14H7ClFNO2S/c15-8-1-6-12-11(7-8)13(20)17(14(18)19-12)10-4-2-9(16)3-5-10/h1-7H
InChIKeyPRMMXBJMXQHSQN-UHFFFAOYSA-N
XLogP4.11
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
CID 71591586
6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione
CID 71591845
3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one
CID 52942500
6-chloro-3-[4-(trifluoromethyl)phenyl]-1,3-benzoxazine-2,4-dione
CID 11067824
6-chloro-3-(3-chloro-4-methylphenyl)-1,3-benzoxazine-2,4-dione
CID 946968
3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one
CID 102213228
4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione
CID 23991184
7-chloro-2-(4-fluorophenyl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852958
5-chloro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773378
6-chloro-N-(4-fluorophenyl)-4-oxochromene-2-carboxamide
CID 9040132
7-chloro-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853062
3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione
CID 102213235

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one (CID 71591739) is 6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one is O=c1oc2ccc(Cl)cc2c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is PRMMXBJMXQHSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFNO2S/c15-8-1-6-12-11(7-8)13(20)17(14(18)19-12)10-4-2-9(16)3-5-10/h1-7H.
What are the key properties of 6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 307.73 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 71591739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).