4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole

C12H9ClFN3OS — CID 11808638

IUPAC4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole
SMILESO=C=Nc1c(F)cc(Cl)c2nc(N3CCCC3)sc12
InChIInChI=1S/C12H9ClFN3OS/c13-7-5-8(14)10(15-6-18)11-9(7)16-12(19-11)17-3-1-2-4-17/h5H,1-4H2
InChIKeyTVWNISUHOINUNC-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.66
Rot. Bonds2

About 4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole

4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole (PubChem CID 11808638) has the molecular formula C12H9ClFN3OS and a molecular weight of 297.74 g/mol. Its IUPAC name is 4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole.

Molecular Properties

Compound Name4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole
PubChem CID11808638
Molecular FormulaC12H9ClFN3OS
Molecular Weight297.74 g/mol
Exact Mass297.01
IUPAC Name4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole
SMILESO=C=Nc1c(F)cc(Cl)c2nc(N3CCCC3)sc12
InChIInChI=1S/C12H9ClFN3OS/c13-7-5-8(14)10(15-6-18)11-9(7)16-12(19-11)17-3-1-2-4-17/h5H,1-4H2
InChIKeyTVWNISUHOINUNC-UHFFFAOYSA-N
XLogP3.66
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4,6-Dichloro-2-piperidino-1,3-benzothiazole
CID 2739034
4,6-Dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 2739035
4,7-Dichloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3238733
4-Chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3238736
4-Chloro-2-piperidin-1-yl-1,3-benzothiazole
CID 3239283
6-Chloro-2-(pyrrolidin-1-yl)benzo[d]thiazole
CID 7110134
(2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one
CID 44580816
2,4-Dichloro-6-fluoro-7-isocyanato-benzothiazole
CID 11108157
3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 11112895
3-(4-Chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 11123201
3-(4-chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 18916413
3-(4-Chloro-6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18916428

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole?
The IUPAC name of 4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole (CID 11808638) is 4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole.
What is the SMILES notation for 4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole?
The canonical SMILES for 4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole is O=C=Nc1c(F)cc(Cl)c2nc(N3CCCC3)sc12.
What is the InChIKey of 4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole?
The InChIKey is TVWNISUHOINUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3OS/c13-7-5-8(14)10(15-6-18)11-9(7)16-12(19-11)17-3-1-2-4-17/h5H,1-4H2.
What are the key properties of 4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole?
4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole has a molecular weight of 297.74 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-fluoro-7-isocyanato-2-pyrrolidin-1-yl-1,3-benzothiazole is sourced from PubChem (CID 11808638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).