2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid

C24H21FN4O3S — CID 87300631

IUPAC2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(C(C)C(=O)O)cc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C24H21FN4O3S/c1-3-26-23(32)29-24-28-20-19(25)16(15-9-7-14(8-10-15)13(2)22(30)31)12-17(21(20)33-24)18-6-4-5-11-27-18/h4-13H,3H2,1-2H3,(H,30,31)(H2,26,28,29,32)
InChIKeyIRRVXUPYAGJVRB-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.49
Rot. Bonds6

About 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid

2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid (PubChem CID 87300631) has the molecular formula C24H21FN4O3S and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid
PubChem CID87300631
Molecular FormulaC24H21FN4O3S
Molecular Weight464.52 g/mol
Exact Mass464.13
IUPAC Name2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(C(C)C(=O)O)cc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C24H21FN4O3S/c1-3-26-23(32)29-24-28-20-19(25)16(15-9-7-14(8-10-15)13(2)22(30)31)12-17(21(20)33-24)18-6-4-5-11-27-18/h4-13H,3H2,1-2H3,(H,30,31)(H2,26,28,29,32)
InChIKeyIRRVXUPYAGJVRB-UHFFFAOYSA-N
XLogP5.49
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid (CID 87300631) is 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid is CCNC(=O)Nc1nc2c(F)c(-c3ccc(C(C)C(=O)O)cc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid?
The InChIKey is IRRVXUPYAGJVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S/c1-3-26-23(32)29-24-28-20-19(25)16(15-9-7-14(8-10-15)13(2)22(30)31)12-17(21(20)33-24)18-6-4-5-11-27-18/h4-13H,3H2,1-2H3,(H,30,31)(H2,26,28,29,32).
What are the key properties of 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid?
2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid has a molecular weight of 464.52 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 87300631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).