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

C24H20F2N4O4S — CID 44600545

IUPACmethyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoate
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)OC)c(OC)c3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C24H20F2N4O4S/c1-4-27-23(32)30-24-29-20-18(26)14(12-7-8-13(22(31)34-3)17(10-12)33-2)11-15(21(20)35-24)19-16(25)6-5-9-28-19/h5-11H,4H2,1-3H3,(H2,27,29,30,32)
InChIKeyIIJKXRHCPYQNSY-UHFFFAOYSA-N
MW498.51 g/mol
LogP5.24
Rot. Bonds6

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

methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoate (PubChem CID 44600545) has the molecular formula C24H20F2N4O4S and a molecular weight of 498.51 g/mol. Its IUPAC name is methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoate
PubChem CID44600545
Molecular FormulaC24H20F2N4O4S
Molecular Weight498.51 g/mol
Exact Mass498.12
IUPAC Namemethyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoate
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)OC)c(OC)c3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C24H20F2N4O4S/c1-4-27-23(32)30-24-29-20-18(26)14(12-7-8-13(22(31)34-3)17(10-12)33-2)11-15(21(20)35-24)19-16(25)6-5-9-28-19/h5-11H,4H2,1-3H3,(H2,27,29,30,32)
InChIKeyIIJKXRHCPYQNSY-UHFFFAOYSA-N
XLogP5.24
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoate (CID 44600545) is methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoate is CCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)OC)c(OC)c3)cc(-c3ncccc3F)c2s1.
What is the InChIKey of methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoate?
The InChIKey is IIJKXRHCPYQNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O4S/c1-4-27-23(32)30-24-29-20-18(26)14(12-7-8-13(22(31)34-3)17(10-12)33-2)11-15(21(20)35-24)19-16(25)6-5-9-28-19/h5-11H,4H2,1-3H3,(H2,27,29,30,32).
What are the key properties of methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoate?
methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoate has a molecular weight of 498.51 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]-2-methoxybenzoate is sourced from PubChem (CID 44600545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).