methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate

C17H12F2N2O4S — CID 59402909

IUPACmethyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(COc3ccc(F)c(C(N)=O)c3F)sc2c1
InChIInChI=1S/C17H12F2N2O4S/c1-24-17(23)8-2-4-10-12(6-8)26-13(21-10)7-25-11-5-3-9(18)14(15(11)19)16(20)22/h2-6H,7H2,1H3,(H2,20,22)
InChIKeyHWAGVRYSNVGWNO-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.04
Rot. Bonds5

About methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate

methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate (PubChem CID 59402909) has the molecular formula C17H12F2N2O4S and a molecular weight of 378.36 g/mol. Its IUPAC name is methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate
PubChem CID59402909
Molecular FormulaC17H12F2N2O4S
Molecular Weight378.36 g/mol
Exact Mass378.05
IUPAC Namemethyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(COc3ccc(F)c(C(N)=O)c3F)sc2c1
InChIInChI=1S/C17H12F2N2O4S/c1-24-17(23)8-2-4-10-12(6-8)26-13(21-10)7-25-11-5-3-9(18)14(15(11)19)16(20)22/h2-6H,7H2,1H3,(H2,20,22)
InChIKeyHWAGVRYSNVGWNO-UHFFFAOYSA-N
XLogP3.04
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate (CID 59402909) is methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(COc3ccc(F)c(C(N)=O)c3F)sc2c1.
What is the InChIKey of methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is HWAGVRYSNVGWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O4S/c1-24-17(23)8-2-4-10-12(6-8)26-13(21-10)7-25-11-5-3-9(18)14(15(11)19)16(20)22/h2-6H,7H2,1H3,(H2,20,22).
What are the key properties of methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate?
methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 378.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 59402909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).