(4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

C18H16ClNO2S2 — CID 55310021

IUPAC(4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESO=C(OCc1ccc(Cl)cc1)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C18H16ClNO2S2/c19-15-7-5-13(6-8-15)11-22-17(21)16-4-2-1-3-14(16)12-24-18-20-9-10-23-18/h1-8H,9-12H2
InChIKeyXAQRNZVHSIQYLV-UHFFFAOYSA-N
MW377.92 g/mol
LogP5.03
Rot. Bonds5

About (4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

(4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 55310021) has the molecular formula C18H16ClNO2S2 and a molecular weight of 377.92 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID55310021
Molecular FormulaC18H16ClNO2S2
Molecular Weight377.92 g/mol
Exact Mass377.03
IUPAC Name(4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESO=C(OCc1ccc(Cl)cc1)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C18H16ClNO2S2/c19-15-7-5-13(6-8-15)11-22-17(21)16-4-2-1-3-14(16)12-24-18-20-9-10-23-18/h1-8H,9-12H2
InChIKeyXAQRNZVHSIQYLV-UHFFFAOYSA-N
XLogP5.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.92
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of (4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 55310021) is (4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for (4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is O=C(OCc1ccc(Cl)cc1)c1ccccc1CSC1=NCCS1.
What is the InChIKey of (4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is XAQRNZVHSIQYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S2/c19-15-7-5-13(6-8-15)11-22-17(21)16-4-2-1-3-14(16)12-24-18-20-9-10-23-18/h1-8H,9-12H2.
What are the key properties of (4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
(4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 377.92 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 55310021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).