2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione

C20H10N2O2S3 — CID 59140854

IUPAC2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione
SMILESS=c1oc(-c2ccc(-c3nc4ccccc4c(=S)o3)s2)nc2ccccc12
InChIInChI=1S/C20H10N2O2S3/c25-19-11-5-1-3-7-13(11)21-17(23-19)15-9-10-16(27-15)18-22-14-8-4-2-6-12(14)20(26)24-18/h1-10H
InChIKeyAOAJLSSCSJBTPI-UHFFFAOYSA-N
MW406.51 g/mol
LogP6.82
Rot. Bonds2

About 2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione

2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione (PubChem CID 59140854) has the molecular formula C20H10N2O2S3 and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione.

Molecular Properties

Compound Name2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione
PubChem CID59140854
Molecular FormulaC20H10N2O2S3
Molecular Weight406.51 g/mol
Exact Mass405.99
IUPAC Name2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione
SMILESS=c1oc(-c2ccc(-c3nc4ccccc4c(=S)o3)s2)nc2ccccc12
InChIInChI=1S/C20H10N2O2S3/c25-19-11-5-1-3-7-13(11)21-17(23-19)15-9-10-16(27-15)18-22-14-8-4-2-6-12(14)20(26)24-18/h1-10H
InChIKeyAOAJLSSCSJBTPI-UHFFFAOYSA-N
XLogP6.82
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2,5-dimethyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate
CID 118509695
2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole;2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
CID 165081330
[2-methyl-4-(4-sulfanylidene-3,1-benzoxazin-2-yl)phenyl] acetate
CID 118509668
2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole
CID 122220784
2-[5-(4-oxo-3,1-benzothiazin-2-yl)thiophen-2-yl]-3,1-benzothiazin-4-one
CID 25133010
7-methoxy-2-(5-methylthiophen-2-yl)-1,3-benzoxazole
CID 10467053
2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole
CID 158708290
CID 68568728
CID 68568728
2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one
CID 59140862
2,7-bis[5-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314103
2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one
CID 69285183
2-[5-(2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
CID 59073135

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione?
The IUPAC name of 2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione (CID 59140854) is 2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione.
What is the SMILES notation for 2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione?
The canonical SMILES for 2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione is S=c1oc(-c2ccc(-c3nc4ccccc4c(=S)o3)s2)nc2ccccc12.
What is the InChIKey of 2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione?
The InChIKey is AOAJLSSCSJBTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N2O2S3/c25-19-11-5-1-3-7-13(11)21-17(23-19)15-9-10-16(27-15)18-22-14-8-4-2-6-12(14)20(26)24-18/h1-10H.
What are the key properties of 2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione?
2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione has a molecular weight of 406.51 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-sulfanylidene-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazine-4-thione is sourced from PubChem (CID 59140854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).