2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione

C19H17ClFN3O2S — CID 91415304

IUPAC2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione
SMILESO=C1/C(=N/CCN2CCCC2)CC(=O)c2sc(-c3c(F)cccc3Cl)nc21
InChIInChI=1S/C19H17ClFN3O2S/c20-11-4-3-5-12(21)15(11)19-23-16-17(26)13(10-14(25)18(16)27-19)22-6-9-24-7-1-2-8-24/h3-5H,1-2,6-10H2/b22-13+
InChIKeyKUQXRTPYEPWMMZ-LPYMAVHISA-N
MW405.88 g/mol
LogP3.91
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione

2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione (PubChem CID 91415304) has the molecular formula C19H17ClFN3O2S and a molecular weight of 405.88 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione
PubChem CID91415304
Molecular FormulaC19H17ClFN3O2S
Molecular Weight405.88 g/mol
Exact Mass405.07
IUPAC Name2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione
SMILESO=C1/C(=N/CCN2CCCC2)CC(=O)c2sc(-c3c(F)cccc3Cl)nc21
InChIInChI=1S/C19H17ClFN3O2S/c20-11-4-3-5-12(21)15(11)19-23-16-17(26)13(10-14(25)18(16)27-19)22-6-9-24-7-1-2-8-24/h3-5H,1-2,6-10H2/b22-13+
InChIKeyKUQXRTPYEPWMMZ-LPYMAVHISA-N
XLogP3.91
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione (CID 91415304) is 2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione is O=C1/C(=N/CCN2CCCC2)CC(=O)c2sc(-c3c(F)cccc3Cl)nc21.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione?
The InChIKey is KUQXRTPYEPWMMZ-LPYMAVHISA-N. The full InChI is InChI=1S/C19H17ClFN3O2S/c20-11-4-3-5-12(21)15(11)19-23-16-17(26)13(10-14(25)18(16)27-19)22-6-9-24-7-1-2-8-24/h3-5H,1-2,6-10H2/b22-13+.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione?
2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione has a molecular weight of 405.88 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 91415304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).