methyl 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate

C12H10ClNO2S2 — CID 1480680

IUPACmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate
SMILESCOC(=O)c1ccc(SCc2cnc(Cl)s2)cc1
InChIInChI=1S/C12H10ClNO2S2/c1-16-11(15)8-2-4-9(5-3-8)17-7-10-6-14-12(13)18-10/h2-6H,7H2,1H3
InChIKeyRAYJYCQGJDDKRN-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.88
Rot. Bonds4

About methyl 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate

methyl 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate (PubChem CID 1480680) has the molecular formula C12H10ClNO2S2 and a molecular weight of 299.80 g/mol. Its IUPAC name is methyl 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate
PubChem CID1480680
Molecular FormulaC12H10ClNO2S2
Molecular Weight299.80 g/mol
Exact Mass298.98
IUPAC Namemethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate
SMILESCOC(=O)c1ccc(SCc2cnc(Cl)s2)cc1
InChIInChI=1S/C12H10ClNO2S2/c1-16-11(15)8-2-4-9(5-3-8)17-7-10-6-14-12(13)18-10/h2-6H,7H2,1H3
InChIKeyRAYJYCQGJDDKRN-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 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate?
The IUPAC name of methyl 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate (CID 1480680) is methyl 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate.
What is the SMILES notation for methyl 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate?
The canonical SMILES for methyl 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate is COC(=O)c1ccc(SCc2cnc(Cl)s2)cc1.
What is the InChIKey of methyl 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate?
The InChIKey is RAYJYCQGJDDKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S2/c1-16-11(15)8-2-4-9(5-3-8)17-7-10-6-14-12(13)18-10/h2-6H,7H2,1H3.
What are the key properties of methyl 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate?
methyl 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate 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 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 1480680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).