S-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate

C14H9BrFN3OS2 — CID 87349771

IUPACS-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate
SMILESCSC(=O)Nc1nc2c(F)c(Br)cc(-c3ccccn3)c2s1
InChIInChI=1S/C14H9BrFN3OS2/c1-21-14(20)19-13-18-11-10(16)8(15)6-7(12(11)22-13)9-4-2-3-5-17-9/h2-6H,1H3,(H,18,19,20)
InChIKeyYIRIXWOWRKVAKM-UHFFFAOYSA-N
MW398.28 g/mol
LogP5.15
Rot. Bonds2

About S-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate

S-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate (PubChem CID 87349771) has the molecular formula C14H9BrFN3OS2 and a molecular weight of 398.28 g/mol. Its IUPAC name is S-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate.

Molecular Properties

Compound NameS-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate
PubChem CID87349771
Molecular FormulaC14H9BrFN3OS2
Molecular Weight398.28 g/mol
Exact Mass396.94
IUPAC NameS-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate
SMILESCSC(=O)Nc1nc2c(F)c(Br)cc(-c3ccccn3)c2s1
InChIInChI=1S/C14H9BrFN3OS2/c1-21-14(20)19-13-18-11-10(16)8(15)6-7(12(11)22-13)9-4-2-3-5-17-9/h2-6H,1H3,(H,18,19,20)
InChIKeyYIRIXWOWRKVAKM-UHFFFAOYSA-N
XLogP5.15
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.28
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate?
The IUPAC name of S-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate (CID 87349771) is S-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate.
What is the SMILES notation for S-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate?
The canonical SMILES for S-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate is CSC(=O)Nc1nc2c(F)c(Br)cc(-c3ccccn3)c2s1.
What is the InChIKey of S-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate?
The InChIKey is YIRIXWOWRKVAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN3OS2/c1-21-14(20)19-13-18-11-10(16)8(15)6-7(12(11)22-13)9-4-2-3-5-17-9/h2-6H,1H3,(H,18,19,20).
What are the key properties of S-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate?
S-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate has a molecular weight of 398.28 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)carbamothioate is sourced from PubChem (CID 87349771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).