2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride

C16H7Cl3N4O3S2 — CID 157142515

IUPAC2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride
SMILESN#Cc1cccc2oc(=S)[nH]c12.N#Cc1cccc2oc(Cl)nc12.O=S(Cl)Cl
InChIInChI=1S/C8H3ClN2O.C8H4N2OS.Cl2OS/c9-8-11-7-5(4-10)2-1-3-6(7)12-8;9-4-5-2-1-3-6-7(5)10-8(12)11-6;1-4(2)3/h1-3H;1-3H,(H,10,12);
InChIKeyAKIQMFFAGGXNTF-UHFFFAOYSA-N
MW473.75 g/mol
LogP5.76
Rot. Bonds

About 2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride

2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride (PubChem CID 157142515) has the molecular formula C16H7Cl3N4O3S2 and a molecular weight of 473.75 g/mol. Its IUPAC name is 2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride.

Molecular Properties

Compound Name2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride
PubChem CID157142515
Molecular FormulaC16H7Cl3N4O3S2
Molecular Weight473.75 g/mol
Exact Mass471.90
IUPAC Name2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride
SMILESN#Cc1cccc2oc(=S)[nH]c12.N#Cc1cccc2oc(Cl)nc12.O=S(Cl)Cl
InChIInChI=1S/C8H3ClN2O.C8H4N2OS.Cl2OS/c9-8-11-7-5(4-10)2-1-3-6(7)12-8;9-4-5-2-1-3-6-7(5)10-8(12)11-6;1-4(2)3/h1-3H;1-3H,(H,10,12);
InChIKeyAKIQMFFAGGXNTF-UHFFFAOYSA-N
XLogP5.76
TPSA119.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.75
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride?
The IUPAC name of 2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride (CID 157142515) is 2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride.
What is the SMILES notation for 2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride?
The canonical SMILES for 2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride is N#Cc1cccc2oc(=S)[nH]c12.N#Cc1cccc2oc(Cl)nc12.O=S(Cl)Cl.
What is the InChIKey of 2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride?
The InChIKey is AKIQMFFAGGXNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2O.C8H4N2OS.Cl2OS/c9-8-11-7-5(4-10)2-1-3-6(7)12-8;9-4-5-2-1-3-6-7(5)10-8(12)11-6;1-4(2)3/h1-3H;1-3H,(H,10,12);.
What are the key properties of 2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride?
2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride has a molecular weight of 473.75 g/mol, XLogP of 5.76, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-benzoxazole-4-carbonitrile;2-sulfanylidene-3H-1,3-benzoxazole-4-carbonitrile;thionyl dichloride is sourced from PubChem (CID 157142515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).