2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid

C23H20FN7O5S — CID 87300685

IUPAC2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cnc(NC(CC(=O)O)C(=O)O)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C23H20FN7O5S/c1-2-25-22(36)31-23-30-18-17(24)12(7-13(19(18)37-23)14-5-3-4-6-26-14)11-9-27-21(28-10-11)29-15(20(34)35)8-16(32)33/h3-7,9-10,15H,2,8H2,1H3,(H,32,33)(H,34,35)(H,27,28,29)(H2,25,30,31,36)
InChIKeyQKZLTKNJSYMFSP-UHFFFAOYSA-N
MW525.52 g/mol
LogP3.44
Rot. Bonds9

About 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid

2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid (PubChem CID 87300685) has the molecular formula C23H20FN7O5S and a molecular weight of 525.52 g/mol. Its IUPAC name is 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid
PubChem CID87300685
Molecular FormulaC23H20FN7O5S
Molecular Weight525.52 g/mol
Exact Mass525.12
IUPAC Name2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cnc(NC(CC(=O)O)C(=O)O)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C23H20FN7O5S/c1-2-25-22(36)31-23-30-18-17(24)12(7-13(19(18)37-23)14-5-3-4-6-26-14)11-9-27-21(28-10-11)29-15(20(34)35)8-16(32)33/h3-7,9-10,15H,2,8H2,1H3,(H,32,33)(H,34,35)(H,27,28,29)(H2,25,30,31,36)
InChIKeyQKZLTKNJSYMFSP-UHFFFAOYSA-N
XLogP3.44
TPSA179.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid?
The IUPAC name of 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid (CID 87300685) is 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid.
What is the SMILES notation for 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid?
The canonical SMILES for 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid is CCNC(=O)Nc1nc2c(F)c(-c3cnc(NC(CC(=O)O)C(=O)O)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid?
The InChIKey is QKZLTKNJSYMFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O5S/c1-2-25-22(36)31-23-30-18-17(24)12(7-13(19(18)37-23)14-5-3-4-6-26-14)11-9-27-21(28-10-11)29-15(20(34)35)8-16(32)33/h3-7,9-10,15H,2,8H2,1H3,(H,32,33)(H,34,35)(H,27,28,29)(H2,25,30,31,36).
What are the key properties of 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid?
2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid has a molecular weight of 525.52 g/mol, XLogP of 3.44, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]butanedioic acid is sourced from PubChem (CID 87300685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).