1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide

C18H15Cl2N5O2S — CID 86885275

IUPAC1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide
SMILESCCc1nc(C(=O)Nc2nc3c(s2)C(=O)CCC3)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C18H15Cl2N5O2S/c1-2-13-22-16(24-25(13)14-9(19)5-3-6-10(14)20)17(27)23-18-21-11-7-4-8-12(26)15(11)28-18/h3,5-6H,2,4,7-8H2,1H3,(H,21,23,27)
InChIKeyXFQZOSFLXQVWFN-UHFFFAOYSA-N
MW436.32 g/mol
LogP4.36
Rot. Bonds4

About 1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide

1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 86885275) has the molecular formula C18H15Cl2N5O2S and a molecular weight of 436.32 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide
PubChem CID86885275
Molecular FormulaC18H15Cl2N5O2S
Molecular Weight436.32 g/mol
Exact Mass435.03
IUPAC Name1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide
SMILESCCc1nc(C(=O)Nc2nc3c(s2)C(=O)CCC3)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C18H15Cl2N5O2S/c1-2-13-22-16(24-25(13)14-9(19)5-3-6-10(14)20)17(27)23-18-21-11-7-4-8-12(26)15(11)28-18/h3,5-6H,2,4,7-8H2,1H3,(H,21,23,27)
InChIKeyXFQZOSFLXQVWFN-UHFFFAOYSA-N
XLogP4.36
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid
CID 119187607
N-(1-amino-2-methylpropan-2-yl)-1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxamide
CID 119522112
3-chloro-6-methyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 162670824
[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560575
1-(2,6-dichlorophenyl)-5-ethyl-N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-1,2,4-triazole-3-carboxamide
CID 95249476
(3S)-3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71240310
3-methyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-5-phenylpentanamide
CID 86885284
1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide
CID 86886763
3,5-dibromo-4-hydroxy-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)benzamide
CID 75394873
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone
CID 119410071
1-(8-hydroxyquinolin-2-yl)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 86887343
(2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide
CID 100742903

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide (CID 86885275) is 1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide is CCc1nc(C(=O)Nc2nc3c(s2)C(=O)CCC3)nn1-c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide?
The InChIKey is XFQZOSFLXQVWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2S/c1-2-13-22-16(24-25(13)14-9(19)5-3-6-10(14)20)17(27)23-18-21-11-7-4-8-12(26)15(11)28-18/h3,5-6H,2,4,7-8H2,1H3,(H,21,23,27).
What are the key properties of 1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide?
1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 436.32 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-ethyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 86885275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).