methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate

C22H15F2N3O3S — CID 30678048

IUPACmethyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C22H15F2N3O3S/c1-30-21(29)16-8-3-2-7-15(16)20(28)27(12-14-6-4-5-9-25-14)22-26-19-17(24)10-13(23)11-18(19)31-22/h2-11H,12H2,1H3
InChIKeyUTTSQQBGLANJKX-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.60
Rot. Bonds5

About methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate

methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate (PubChem CID 30678048) has the molecular formula C22H15F2N3O3S and a molecular weight of 439.44 g/mol. Its IUPAC name is methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate
PubChem CID30678048
Molecular FormulaC22H15F2N3O3S
Molecular Weight439.44 g/mol
Exact Mass439.08
IUPAC Namemethyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C22H15F2N3O3S/c1-30-21(29)16-8-3-2-7-15(16)20(28)27(12-14-6-4-5-9-25-14)22-26-19-17(24)10-13(23)11-18(19)31-22/h2-11H,12H2,1H3
InChIKeyUTTSQQBGLANJKX-UHFFFAOYSA-N
XLogP4.60
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate?
The IUPAC name of methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate (CID 30678048) is methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate?
The canonical SMILES for methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate?
The InChIKey is UTTSQQBGLANJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O3S/c1-30-21(29)16-8-3-2-7-15(16)20(28)27(12-14-6-4-5-9-25-14)22-26-19-17(24)10-13(23)11-18(19)31-22/h2-11H,12H2,1H3.
What are the key properties of methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate?
methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate has a molecular weight of 439.44 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate is sourced from PubChem (CID 30678048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).