methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate

C12H10ClNO2S2 — CID 113306479

IUPACmethyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CSc2ccccc2Cl)n1
InChIInChI=1S/C12H10ClNO2S2/c1-16-12(15)9-6-18-11(14-9)7-17-10-5-3-2-4-8(10)13/h2-6H,7H2,1H3
InChIKeyGHQUOZMXXHTHQE-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.88
Rot. Bonds4

About methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate

methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate (PubChem CID 113306479) has the molecular formula C12H10ClNO2S2 and a molecular weight of 299.80 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
PubChem CID113306479
Molecular FormulaC12H10ClNO2S2
Molecular Weight299.80 g/mol
Exact Mass298.98
IUPAC Namemethyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CSc2ccccc2Cl)n1
InChIInChI=1S/C12H10ClNO2S2/c1-16-12(15)9-6-18-11(14-9)7-17-10-5-3-2-4-8(10)13/h2-6H,7H2,1H3
InChIKeyGHQUOZMXXHTHQE-UHFFFAOYSA-N
XLogP3.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate (CID 113306479) is methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(CSc2ccccc2Cl)n1.
What is the InChIKey of methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is GHQUOZMXXHTHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S2/c1-16-12(15)9-6-18-11(14-9)7-17-10-5-3-2-4-8(10)13/h2-6H,7H2,1H3.
What are the key properties of methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 299.80 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113306479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).