phenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone

C14H9NOS2 — CID 71336948

IUPACphenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone
SMILESO=C(c1ccccc1)c1cccc2[nH]c(=S)sc12
InChIInChI=1S/C14H9NOS2/c16-12(9-5-2-1-3-6-9)10-7-4-8-11-13(10)18-14(17)15-11/h1-8H,(H,15,17)
InChIKeyJWCIQBVUQMKIGO-UHFFFAOYSA-N
MW271.37 g/mol
LogP4.19
Rot. Bonds2

About phenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone

phenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone (PubChem CID 71336948) has the molecular formula C14H9NOS2 and a molecular weight of 271.37 g/mol. Its IUPAC name is phenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone.

Molecular Properties

Compound Namephenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone
PubChem CID71336948
Molecular FormulaC14H9NOS2
Molecular Weight271.37 g/mol
Exact Mass271.01
IUPAC Namephenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone
SMILESO=C(c1ccccc1)c1cccc2[nH]c(=S)sc12
InChIInChI=1S/C14H9NOS2/c16-12(9-5-2-1-3-6-9)10-7-4-8-11-13(10)18-14(17)15-11/h1-8H,(H,15,17)
InChIKeyJWCIQBVUQMKIGO-UHFFFAOYSA-N
XLogP4.19
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 phenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone?
The IUPAC name of phenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone (CID 71336948) is phenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone.
What is the SMILES notation for phenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone?
The canonical SMILES for phenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone is O=C(c1ccccc1)c1cccc2[nH]c(=S)sc12.
What is the InChIKey of phenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone?
The InChIKey is JWCIQBVUQMKIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NOS2/c16-12(9-5-2-1-3-6-9)10-7-4-8-11-13(10)18-14(17)15-11/h1-8H,(H,15,17).
What are the key properties of phenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone?
phenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone has a molecular weight of 271.37 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(2-sulfanylidene-3H-1,3-benzothiazol-7-yl)methanone is sourced from PubChem (CID 71336948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).