methyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate

C20H20FN3O3S — CID 7208205

IUPACmethyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C20H20FN3O3S/c1-23(2)11-12-24(20-22-17-15(21)5-4-6-16(17)28-20)18(25)13-7-9-14(10-8-13)19(26)27-3/h4-10H,11-12H2,1-3H3
InChIKeyACTPDZOAJFOWRL-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.43
Rot. Bonds6

About methyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate

methyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 7208205) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
PubChem CID7208205
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Namemethyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C20H20FN3O3S/c1-23(2)11-12-24(20-22-17-15(21)5-4-6-16(17)28-20)18(25)13-7-9-14(10-8-13)19(26)27-3/h4-10H,11-12H2,1-3H3
InChIKeyACTPDZOAJFOWRL-UHFFFAOYSA-N
XLogP3.43
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 7208205) is methyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(F)cccc3s2)cc1.
What is the InChIKey of methyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The InChIKey is ACTPDZOAJFOWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-23(2)11-12-24(20-22-17-15(21)5-4-6-16(17)28-20)18(25)13-7-9-14(10-8-13)19(26)27-3/h4-10H,11-12H2,1-3H3.
What are the key properties of methyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
methyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate has a molecular weight of 401.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(dimethylamino)ethyl-(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 7208205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).