phenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate

C14H9NO2S2 — CID 175324154

IUPACphenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate
SMILESO=C(Oc1ccccc1)c1cccc2sc(=S)[nH]c12
InChIInChI=1S/C14H9NO2S2/c16-13(17-9-5-2-1-3-6-9)10-7-4-8-11-12(10)15-14(18)19-11/h1-8H,(H,15,18)
InChIKeyAFCWWFUFZVEVFI-UHFFFAOYSA-N
MW287.37 g/mol
LogP4.18
Rot. Bonds2

About phenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate

phenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate (PubChem CID 175324154) has the molecular formula C14H9NO2S2 and a molecular weight of 287.37 g/mol. Its IUPAC name is phenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate
PubChem CID175324154
Molecular FormulaC14H9NO2S2
Molecular Weight287.37 g/mol
Exact Mass287.01
IUPAC Namephenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate
SMILESO=C(Oc1ccccc1)c1cccc2sc(=S)[nH]c12
InChIInChI=1S/C14H9NO2S2/c16-13(17-9-5-2-1-3-6-9)10-7-4-8-11-12(10)15-14(18)19-11/h1-8H,(H,15,18)
InChIKeyAFCWWFUFZVEVFI-UHFFFAOYSA-N
XLogP4.18
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(phenoxycarbonyl)benzenesulfonic acid
CID 150947003
phenyl 2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
CID 71344007
2-phenoxy-3-phenoxycarbonylbenzoic acid
CID 141175877
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 142660292
phenyl 2-iodobenzoate
CID 11416063
formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
phenyl 2-acetylbenzoate
CID 102060857
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
phenyl 5-hydroxynaphthalene-1-carboxylate
CID 19766520

Frequently Asked Questions

What is the IUPAC name of phenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate?
The IUPAC name of phenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate (CID 175324154) is phenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate.
What is the SMILES notation for phenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate?
The canonical SMILES for phenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate is O=C(Oc1ccccc1)c1cccc2sc(=S)[nH]c12.
What is the InChIKey of phenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate?
The InChIKey is AFCWWFUFZVEVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2S2/c16-13(17-9-5-2-1-3-6-9)10-7-4-8-11-12(10)15-14(18)19-11/h1-8H,(H,15,18).
What are the key properties of phenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate?
phenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate has a molecular weight of 287.37 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 175324154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).