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

C19H16F3N3O2S — CID 67211417

IUPAC6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione
SMILESO=C1C=C(NCCN2CCCC2)C(=O)c2sc(-c3c(F)cc(F)cc3F)nc21
InChIInChI=1S/C19H16F3N3O2S/c20-10-7-11(21)15(12(22)8-10)19-24-16-14(26)9-13(17(27)18(16)28-19)23-3-6-25-4-1-2-5-25/h7-9,23H,1-6H2
InChIKeyMIYVIIXBZMWTJT-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.18
Rot. Bonds5

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

6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione (PubChem CID 67211417) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is 6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione
PubChem CID67211417
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Name6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione
SMILESO=C1C=C(NCCN2CCCC2)C(=O)c2sc(-c3c(F)cc(F)cc3F)nc21
InChIInChI=1S/C19H16F3N3O2S/c20-10-7-11(21)15(12(22)8-10)19-24-16-14(26)9-13(17(27)18(16)28-19)23-3-6-25-4-1-2-5-25/h7-9,23H,1-6H2
InChIKeyMIYVIIXBZMWTJT-UHFFFAOYSA-N
XLogP3.18
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.18
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

2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione
CID 10126550
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
3,5-difluoro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
CID 112675837
2,3-bis(furan-2-yl)-6-(3-pyrrolidin-1-ylpropylamino)quinoxaline-5,8-dione
CID 67566382
3,4-dichloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82089741
3,5,6-trichloro-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 102750717
2-(2,4-difluorophenyl)-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 59337901
4-fluoro-2-N-(2-piperidin-1-ylethyl)benzene-1,2-diamine
CID 62377830
N-[2-(azepan-1-yl)ethyl]-3-fluoroaniline
CID 62575706
3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 107911912
3-amino-N,N-dimethyl-5-(2-piperidin-1-ylethylamino)thiophene-2-carboxamide
CID 103508614

Frequently Asked Questions

What is the IUPAC name of 6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione?
The IUPAC name of 6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione (CID 67211417) is 6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione is O=C1C=C(NCCN2CCCC2)C(=O)c2sc(-c3c(F)cc(F)cc3F)nc21.
What is the InChIKey of 6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione?
The InChIKey is MIYVIIXBZMWTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c20-10-7-11(21)15(12(22)8-10)19-24-16-14(26)9-13(17(27)18(16)28-19)23-3-6-25-4-1-2-5-25/h7-9,23H,1-6H2.
What are the key properties of 6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione?
6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione has a molecular weight of 407.42 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 67211417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).