(2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate

C11H7Cl3N2O2S — CID 57379969

IUPAC(2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate
SMILESNc1nc(COC(=O)c2c(Cl)cc(Cl)cc2Cl)cs1
InChIInChI=1S/C11H7Cl3N2O2S/c12-5-1-7(13)9(8(14)2-5)10(17)18-3-6-4-19-11(15)16-6/h1-2,4H,3H2,(H2,15,16)
InChIKeySMDRXWLCOHUUFT-UHFFFAOYSA-N
MW337.62 g/mol
LogP4.04
Rot. Bonds3

About (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate

(2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate (PubChem CID 57379969) has the molecular formula C11H7Cl3N2O2S and a molecular weight of 337.62 g/mol. Its IUPAC name is (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate.

Molecular Properties

Compound Name(2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate
PubChem CID57379969
Molecular FormulaC11H7Cl3N2O2S
Molecular Weight337.62 g/mol
Exact Mass335.93
IUPAC Name(2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate
SMILESNc1nc(COC(=O)c2c(Cl)cc(Cl)cc2Cl)cs1
InChIInChI=1S/C11H7Cl3N2O2S/c12-5-1-7(13)9(8(14)2-5)10(17)18-3-6-4-19-11(15)16-6/h1-2,4H,3H2,(H2,15,16)
InChIKeySMDRXWLCOHUUFT-UHFFFAOYSA-N
XLogP4.04
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate?
The IUPAC name of (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate (CID 57379969) is (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate.
What is the SMILES notation for (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate?
The canonical SMILES for (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate is Nc1nc(COC(=O)c2c(Cl)cc(Cl)cc2Cl)cs1.
What is the InChIKey of (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate?
The InChIKey is SMDRXWLCOHUUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3N2O2S/c12-5-1-7(13)9(8(14)2-5)10(17)18-3-6-4-19-11(15)16-6/h1-2,4H,3H2,(H2,15,16).
What are the key properties of (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate?
(2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate has a molecular weight of 337.62 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trichlorobenzoate is sourced from PubChem (CID 57379969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).