3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one

C15H10ClNO3S — CID 102213228

IUPAC3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCOc1ccc2c(=S)n(-c3cccc(Cl)c3)c(=O)oc2c1
InChIInChI=1S/C15H10ClNO3S/c1-19-11-5-6-12-13(8-11)20-15(18)17(14(12)21)10-4-2-3-9(16)7-10/h2-8H,1H3
InChIKeyHGIMXYFATQKNRB-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.98
Rot. Bonds2

About 3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one

3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 102213228) has the molecular formula C15H10ClNO3S and a molecular weight of 319.77 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID102213228
Molecular FormulaC15H10ClNO3S
Molecular Weight319.77 g/mol
Exact Mass319.01
IUPAC Name3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCOc1ccc2c(=S)n(-c3cccc(Cl)c3)c(=O)oc2c1
InChIInChI=1S/C15H10ClNO3S/c1-19-11-5-6-12-13(8-11)20-15(18)17(14(12)21)10-4-2-3-9(16)7-10/h2-8H,1H3
InChIKeyHGIMXYFATQKNRB-UHFFFAOYSA-N
XLogP3.98
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione
CID 102213238
3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione
CID 102213235
5-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
CID 135928004
3-chloro-8-methoxybenzo[c]chromen-6-one
CID 164598037
4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 7818890
2-(3-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-thiadiazolidine-3,5-dione
CID 134116210
6-chloro-3-(4-fluorophenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
CID 71591739
1-(3-chlorophenyl)-2-(4-methoxyphenyl)indol-4-ol
CID 71725275
N-[(3-chlorophenyl)methyl]-7-methoxy-4-oxochromene-2-carboxamide
CID 51998294
7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one
CID 118617499
5-chloro-2-(3-chlorophenyl)-4-(4-methoxyphenoxy)pyridazin-3-one
CID 46846317
7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one
CID 118617487

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one (CID 102213228) is 3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one is COc1ccc2c(=S)n(-c3cccc(Cl)c3)c(=O)oc2c1.
What is the InChIKey of 3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is HGIMXYFATQKNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3S/c1-19-11-5-6-12-13(8-11)20-15(18)17(14(12)21)10-4-2-3-9(16)7-10/h2-8H,1H3.
What are the key properties of 3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one?
3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 319.77 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 102213228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).