2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide

C16H11F2N3O3S — CID 46236761

IUPAC2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide
SMILESNC(=O)c1ccc2sc(COc3ccc(F)c(C(N)=O)c3F)nc2c1
InChIInChI=1S/C16H11F2N3O3S/c17-8-2-3-10(14(18)13(8)16(20)23)24-6-12-21-9-5-7(15(19)22)1-4-11(9)25-12/h1-5H,6H2,(H2,19,22)(H2,20,23)
InChIKeyQEGIZDZGHARGFS-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.35
Rot. Bonds5

About 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide

2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide (PubChem CID 46236761) has the molecular formula C16H11F2N3O3S and a molecular weight of 363.35 g/mol. Its IUPAC name is 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide
PubChem CID46236761
Molecular FormulaC16H11F2N3O3S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide
SMILESNC(=O)c1ccc2sc(COc3ccc(F)c(C(N)=O)c3F)nc2c1
InChIInChI=1S/C16H11F2N3O3S/c17-8-2-3-10(14(18)13(8)16(20)23)24-6-12-21-9-5-7(15(19)22)1-4-11(9)25-12/h1-5H,6H2,(H2,19,22)(H2,20,23)
InChIKeyQEGIZDZGHARGFS-UHFFFAOYSA-N
XLogP2.35
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide (CID 46236761) is 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide is NC(=O)c1ccc2sc(COc3ccc(F)c(C(N)=O)c3F)nc2c1.
What is the InChIKey of 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide?
The InChIKey is QEGIZDZGHARGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3S/c17-8-2-3-10(14(18)13(8)16(20)23)24-6-12-21-9-5-7(15(19)22)1-4-11(9)25-12/h1-5H,6H2,(H2,19,22)(H2,20,23).
What are the key properties of 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide?
2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 363.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 46236761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).