2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde

C19H15F4N3O2S — CID 174476621

IUPAC2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde
SMILESCN(C)CCNc1cc(C(=O)C=O)c2sc(-c3cc(F)c(F)c(F)c3F)nc2c1
InChIInChI=1S/C19H15F4N3O2S/c1-26(2)4-3-24-9-5-10(14(28)8-27)18-13(6-9)25-19(29-18)11-7-12(20)16(22)17(23)15(11)21/h5-8,24H,3-4H2,1-2H3
InChIKeyBYQLINYPXNSEKU-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.87
Rot. Bonds7

About 2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde

2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde (PubChem CID 174476621) has the molecular formula C19H15F4N3O2S and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde
PubChem CID174476621
Molecular FormulaC19H15F4N3O2S
Molecular Weight425.41 g/mol
Exact Mass425.08
IUPAC Name2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde
SMILESCN(C)CCNc1cc(C(=O)C=O)c2sc(-c3cc(F)c(F)c(F)c3F)nc2c1
InChIInChI=1S/C19H15F4N3O2S/c1-26(2)4-3-24-9-5-10(14(28)8-27)18-13(6-9)25-19(29-18)11-7-12(20)16(22)17(23)15(11)21/h5-8,24H,3-4H2,1-2H3
InChIKeyBYQLINYPXNSEKU-UHFFFAOYSA-N
XLogP3.87
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde
CID 174463393
5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione
CID 91418574
5-[2-(dimethylamino)ethylamino]-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide
CID 109229444
N',N'-dimethyl-N-(2,3,5-trifluorophenyl)ethane-1,2-diamine
CID 62809389
6-[2-(dimethylamino)ethylamino]-1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 66917021
N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)benzo[g][1,3]benzothiazole-5-carboxamide
CID 11774109
N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide
CID 122686699
N',N'-dimethyl-N-[2-(3,4,5-trifluorophenyl)-1,3-benzoxazol-6-yl]ethane-1,2-diamine
CID 91115302
N-[5-[2-(dimethylamino)ethylamino]-2-pyridinyl]pentanamide
CID 113025485
N-[2-(dimethylamino)ethyl]-2,3,4,5-tetrafluoro-N-phenylbenzamide
CID 75418468
2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
CID 62866801
N-(2,6-difluorophenyl)-5-[2-(dimethylamino)ethylamino]pyridine-3-carboxamide
CID 109229445

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde (CID 174476621) is 2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde is CN(C)CCNc1cc(C(=O)C=O)c2sc(-c3cc(F)c(F)c(F)c3F)nc2c1.
What is the InChIKey of 2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde?
The InChIKey is BYQLINYPXNSEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O2S/c1-26(2)4-3-24-9-5-10(14(28)8-27)18-13(6-9)25-19(29-18)11-7-12(20)16(22)17(23)15(11)21/h5-8,24H,3-4H2,1-2H3.
What are the key properties of 2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde?
2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde has a molecular weight of 425.41 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174476621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).