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

C10H7NO2S2 — CID 71344007

IUPACphenyl 2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
SMILESO=C(Oc1ccccc1)c1csc(=S)[nH]1
InChIInChI=1S/C10H7NO2S2/c12-9(8-6-15-10(14)11-8)13-7-4-2-1-3-5-7/h1-6H,(H,11,14)
InChIKeyWXIQDKGDUVITNH-UHFFFAOYSA-N
MW237.31 g/mol
LogP3.02
Rot. Bonds2

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

phenyl 2-sulfanylidene-3H-1,3-thiazole-4-carboxylate (PubChem CID 71344007) has the molecular formula C10H7NO2S2 and a molecular weight of 237.31 g/mol. Its IUPAC name is phenyl 2-sulfanylidene-3H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
PubChem CID71344007
Molecular FormulaC10H7NO2S2
Molecular Weight237.31 g/mol
Exact Mass236.99
IUPAC Namephenyl 2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
SMILESO=C(Oc1ccccc1)c1csc(=S)[nH]1
InChIInChI=1S/C10H7NO2S2/c12-9(8-6-15-10(14)11-8)13-7-4-2-1-3-5-7/h1-6H,(H,11,14)
InChIKeyWXIQDKGDUVITNH-UHFFFAOYSA-N
XLogP3.02
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 53.02
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

phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone
CID 22266960
phenyl 2-sulfanylidene-3H-1,3-benzothiazole-4-carboxylate
CID 175324154
phenyl 2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 142660292
phenyl hydrogen carbonate;sulfur dioxide
CID 67864453
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
phenyl 4-tert-butylbenzoate
CID 733785
(4-phenoxycarbonylphenyl)-diphenylazanium
CID 163826760
phenyl 3,4-diaminobenzoate
CID 22184045
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398

Frequently Asked Questions

What is the IUPAC name of phenyl 2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
The IUPAC name of phenyl 2-sulfanylidene-3H-1,3-thiazole-4-carboxylate (CID 71344007) is phenyl 2-sulfanylidene-3H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for phenyl 2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
The canonical SMILES for phenyl 2-sulfanylidene-3H-1,3-thiazole-4-carboxylate is O=C(Oc1ccccc1)c1csc(=S)[nH]1.
What is the InChIKey of phenyl 2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
The InChIKey is WXIQDKGDUVITNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S2/c12-9(8-6-15-10(14)11-8)13-7-4-2-1-3-5-7/h1-6H,(H,11,14).
What are the key properties of phenyl 2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
phenyl 2-sulfanylidene-3H-1,3-thiazole-4-carboxylate has a molecular weight of 237.31 g/mol, XLogP of 3.02, 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-thiazole-4-carboxylate is sourced from PubChem (CID 71344007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).