S-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate

C21H17FN6OS2 — CID 59006507

IUPACS-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate
SMILESCCSC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2
InChIInChI=1S/C21H17FN6OS2/c1-2-30-21(29)26-20-25-15-8-7-13-17(12-9-23-11-24-10-12)27-28(18(13)19(15)31-20)16-6-4-3-5-14(16)22/h3-6,9-11H,2,7-8H2,1H3,(H,25,26,29)
InChIKeyDGOXWQKILKZDTG-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.98
Rot. Bonds4

About S-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate

S-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate (PubChem CID 59006507) has the molecular formula C21H17FN6OS2 and a molecular weight of 452.54 g/mol. Its IUPAC name is S-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate.

Molecular Properties

Compound NameS-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate
PubChem CID59006507
Molecular FormulaC21H17FN6OS2
Molecular Weight452.54 g/mol
Exact Mass452.09
IUPAC NameS-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate
SMILESCCSC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2
InChIInChI=1S/C21H17FN6OS2/c1-2-30-21(29)26-20-25-15-8-7-13-17(12-9-23-11-24-10-12)27-28(18(13)19(15)31-20)16-6-4-3-5-14(16)22/h3-6,9-11H,2,7-8H2,1H3,(H,25,26,29)
InChIKeyDGOXWQKILKZDTG-UHFFFAOYSA-N
XLogP4.98
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate?
The IUPAC name of S-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate (CID 59006507) is S-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate.
What is the SMILES notation for S-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate?
The canonical SMILES for S-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate is CCSC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2.
What is the InChIKey of S-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate?
The InChIKey is DGOXWQKILKZDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6OS2/c1-2-30-21(29)26-20-25-15-8-7-13-17(12-9-23-11-24-10-12)27-28(18(13)19(15)31-20)16-6-4-3-5-14(16)22/h3-6,9-11H,2,7-8H2,1H3,(H,25,26,29).
What are the key properties of S-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate?
S-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate has a molecular weight of 452.54 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate is sourced from PubChem (CID 59006507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).