7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione

C14H8Cl2N2OS3 — CID 174590266

IUPAC7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2o1.S=c1[nH]c2cccc(Cl)c2s1
InChIInChI=1S/C7H4ClNOS.C7H4ClNS2/c8-4-2-1-3-5-6(4)10-7(11)9-5;8-4-2-1-3-5-6(4)11-7(10)9-5/h1-3H,(H,9,11);1-3H,(H,9,10)
InChIKeyROYRFVABSAWGMR-UHFFFAOYSA-N
MW387.34 g/mol
LogP6.76
Rot. Bonds

About 7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione

7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione (PubChem CID 174590266) has the molecular formula C14H8Cl2N2OS3 and a molecular weight of 387.34 g/mol. Its IUPAC name is 7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione
PubChem CID174590266
Molecular FormulaC14H8Cl2N2OS3
Molecular Weight387.34 g/mol
Exact Mass385.92
IUPAC Name7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2o1.S=c1[nH]c2cccc(Cl)c2s1
InChIInChI=1S/C7H4ClNOS.C7H4ClNS2/c8-4-2-1-3-5-6(4)10-7(11)9-5;8-4-2-1-3-5-6(4)11-7(10)9-5/h1-3H,(H,9,11);1-3H,(H,9,10)
InChIKeyROYRFVABSAWGMR-UHFFFAOYSA-N
XLogP6.76
TPSA44.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.34
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione (CID 174590266) is 7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione is S=c1[nH]c2cccc(Cl)c2o1.S=c1[nH]c2cccc(Cl)c2s1.
What is the InChIKey of 7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione?
The InChIKey is ROYRFVABSAWGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNOS.C7H4ClNS2/c8-4-2-1-3-5-6(4)10-7(11)9-5;8-4-2-1-3-5-6(4)11-7(10)9-5/h1-3H,(H,9,11);1-3H,(H,9,10).
What are the key properties of 7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione?
7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione has a molecular weight of 387.34 g/mol, XLogP of 6.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 174590266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).