methyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate

C11H8ClNO2S2 — CID 53271225

IUPACmethyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1[nH]c(=S)sc1-c1cccc(Cl)c1
InChIInChI=1S/C11H8ClNO2S2/c1-15-10(14)8-9(17-11(16)13-8)6-3-2-4-7(12)5-6/h2-5H,1H3,(H,13,16)
InChIKeyGJNFBNXZBMOTIB-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.91
Rot. Bonds2

About methyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate

methyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate (PubChem CID 53271225) has the molecular formula C11H8ClNO2S2 and a molecular weight of 285.78 g/mol. Its IUPAC name is methyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
PubChem CID53271225
Molecular FormulaC11H8ClNO2S2
Molecular Weight285.78 g/mol
Exact Mass284.97
IUPAC Namemethyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1[nH]c(=S)sc1-c1cccc(Cl)c1
InChIInChI=1S/C11H8ClNO2S2/c1-15-10(14)8-9(17-11(16)13-8)6-3-2-4-7(12)5-6/h2-5H,1H3,(H,13,16)
InChIKeyGJNFBNXZBMOTIB-UHFFFAOYSA-N
XLogP3.91
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.91
H-Bond Donors ≤ 51
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 methyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate (CID 53271225) is methyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate is COC(=O)c1[nH]c(=S)sc1-c1cccc(Cl)c1.
What is the InChIKey of methyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
The InChIKey is GJNFBNXZBMOTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S2/c1-15-10(14)8-9(17-11(16)13-8)6-3-2-4-7(12)5-6/h2-5H,1H3,(H,13,16).
What are the key properties of methyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
methyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate has a molecular weight of 285.78 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 53271225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).