4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

C15H14F3N5O3S — CID 137288749

IUPAC4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CN(CC(F)(F)F)S2(=O)=O)c1c(N)cc[nH]c1=O
InChIInChI=1S/C15H14F3N5O3S/c16-15(17,18)7-23-6-8-5-9(1-2-11(8)27(23,25)26)22-13(20)12-10(19)3-4-21-14(12)24/h1-5H,6-7H2,(H2,20,22)(H3,19,21,24)
InChIKeyBTPULVCZGWTAMY-UHFFFAOYSA-N
MW401.37 g/mol
LogP1.06
Rot. Bonds3

About 4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288749) has the molecular formula C15H14F3N5O3S and a molecular weight of 401.37 g/mol. Its IUPAC name is 4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137288749
Molecular FormulaC15H14F3N5O3S
Molecular Weight401.37 g/mol
Exact Mass401.08
IUPAC Name4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CN(CC(F)(F)F)S2(=O)=O)c1c(N)cc[nH]c1=O
InChIInChI=1S/C15H14F3N5O3S/c16-15(17,18)7-23-6-8-5-9(1-2-11(8)27(23,25)26)22-13(20)12-10(19)3-4-21-14(12)24/h1-5H,6-7H2,(H2,20,22)(H3,19,21,24)
InChIKeyBTPULVCZGWTAMY-UHFFFAOYSA-N
XLogP1.06
TPSA134.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 135887020
4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282226
4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282227
N'-(2-tert-butyl-3H-1,2-benzothiazol-5-yl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288509
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288514
N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288730
4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide
CID 137310250
4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713074
[amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium
CID 144713471
N-(2,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135785189
N-(3,4-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135785194
N-(3,5-difluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135877255

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137288749) is 4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc2c(c1)CN(CC(F)(F)F)S2(=O)=O)c1c(N)cc[nH]c1=O.
What is the InChIKey of 4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is BTPULVCZGWTAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O3S/c16-15(17,18)7-23-6-8-5-9(1-2-11(8)27(23,25)26)22-13(20)12-10(19)3-4-21-14(12)24/h1-5H,6-7H2,(H2,20,22)(H3,19,21,24).
What are the key properties of 4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 401.37 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).