methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate

C24H20F2N4O3S — CID 44599095

IUPACmethyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(CC(=O)OC)cc3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C24H20F2N4O3S/c1-3-27-23(32)30-24-29-21-19(26)15(14-8-6-13(7-9-14)11-18(31)33-2)12-16(22(21)34-24)20-17(25)5-4-10-28-20/h4-10,12H,3,11H2,1-2H3,(H2,27,29,30,32)
InChIKeyRSGJOASJGSULNH-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.16
Rot. Bonds6

About methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate

methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate (PubChem CID 44599095) has the molecular formula C24H20F2N4O3S and a molecular weight of 482.51 g/mol. Its IUPAC name is methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate
PubChem CID44599095
Molecular FormulaC24H20F2N4O3S
Molecular Weight482.51 g/mol
Exact Mass482.12
IUPAC Namemethyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(CC(=O)OC)cc3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C24H20F2N4O3S/c1-3-27-23(32)30-24-29-21-19(26)15(14-8-6-13(7-9-14)11-18(31)33-2)12-16(22(21)34-24)20-17(25)5-4-10-28-20/h4-10,12H,3,11H2,1-2H3,(H2,27,29,30,32)
InChIKeyRSGJOASJGSULNH-UHFFFAOYSA-N
XLogP5.16
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate (CID 44599095) is methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate is CCNC(=O)Nc1nc2c(F)c(-c3ccc(CC(=O)OC)cc3)cc(-c3ncccc3F)c2s1.
What is the InChIKey of methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate?
The InChIKey is RSGJOASJGSULNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O3S/c1-3-27-23(32)30-24-29-21-19(26)15(14-8-6-13(7-9-14)11-18(31)33-2)12-16(22(21)34-24)20-17(25)5-4-10-28-20/h4-10,12H,3,11H2,1-2H3,(H2,27,29,30,32).
What are the key properties of methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate?
methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate has a molecular weight of 482.51 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate is sourced from PubChem (CID 44599095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).