2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione

C19H17F2N3O2S — CID 10126550

IUPAC2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione
SMILESO=C1C(NCCN2CCCC2)=CC(=O)c2sc(-c3c(F)cccc3F)nc21
InChIInChI=1S/C19H17F2N3O2S/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/h3-5,10,22H,1-2,6-9H2
InChIKeyCEKGPQUGOXSCNB-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.04
Rot. Bonds5

About 2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione

2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione (PubChem CID 10126550) has the molecular formula C19H17F2N3O2S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione
PubChem CID10126550
Molecular FormulaC19H17F2N3O2S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione
SMILESO=C1C(NCCN2CCCC2)=CC(=O)c2sc(-c3c(F)cccc3F)nc21
InChIInChI=1S/C19H17F2N3O2S/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/h3-5,10,22H,1-2,6-9H2
InChIKeyCEKGPQUGOXSCNB-UHFFFAOYSA-N
XLogP3.04
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione
CID 67211417
2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione
CID 69221584
2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione
CID 67210392
2,3-bis(furan-2-yl)-6-(3-pyrrolidin-1-ylpropylamino)quinoxaline-5,8-dione
CID 67566382
N-[2-(azepan-1-yl)ethyl]-2-fluoroaniline
CID 54807239
1,5-bis(2-piperidin-1-ylethylamino)anthracene-9,10-dione
CID 14320115
2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
CID 141071111
N-[2-(azepan-1-yl)ethyl]-3-fluoroaniline
CID 62575706
2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile
CID 52855451
N-[2-(azepan-1-yl)ethyl]-2,6-dimethylaniline
CID 54807240
2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine
CID 19090449
N-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine
CID 107257793

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione?
The IUPAC name of 2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione (CID 10126550) is 2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione is O=C1C(NCCN2CCCC2)=CC(=O)c2sc(-c3c(F)cccc3F)nc21.
What is the InChIKey of 2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione?
The InChIKey is CEKGPQUGOXSCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2S/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/h3-5,10,22H,1-2,6-9H2.
What are the key properties of 2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione?
2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione has a molecular weight of 389.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 10126550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).