N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide

C20H14FN5S — CID 138757139

IUPACN-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide
SMILESFc1ccc(NN=C(/N=N/c2nc3ccccc3s2)c2ccccc2)cc1
InChIInChI=1S/C20H14FN5S/c21-15-10-12-16(13-11-15)23-24-19(14-6-2-1-3-7-14)25-26-20-22-17-8-4-5-9-18(17)27-20/h1-13,23H/b24-19?,26-25+
InChIKeyUPDOFSRODLUSFG-DBQCWECDSA-N
MW375.43 g/mol
LogP5.99
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide

N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide (PubChem CID 138757139) has the molecular formula C20H14FN5S and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide
PubChem CID138757139
Molecular FormulaC20H14FN5S
Molecular Weight375.43 g/mol
Exact Mass375.10
IUPAC NameN-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide
SMILESFc1ccc(NN=C(/N=N/c2nc3ccccc3s2)c2ccccc2)cc1
InChIInChI=1S/C20H14FN5S/c21-15-10-12-16(13-11-15)23-24-19(14-6-2-1-3-7-14)25-26-20-22-17-8-4-5-9-18(17)27-20/h1-13,23H/b24-19?,26-25+
InChIKeyUPDOFSRODLUSFG-DBQCWECDSA-N
XLogP5.99
TPSA62.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide
CID 5024032
N'-anilino-N-(1,3-benzothiazol-2-ylimino)-2-hydroxybenzenecarboximidamide
CID 177407947
N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide
CID 154521485
N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide
CID 3912410
(E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide
CID 7098721
N'-anilino-N-(4,6-dimethylpyrimidin-2-yl)iminobenzenecarboximidamide
CID 71393717
N'-anilino-N-phenyliminopyridine-4-carboximidamide
CID 91732185
[(E)-1,3-benzothiazol-2-yldiazenyl]thiourea
CID 19154564
N-[(Z)-1-(3-fluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 29223445
N-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline
CID 21238201
N'-anilino-N-[4-(2-phenylethenyl)phenyl]iminobenzenecarboximidamide
CID 53413479
N-(4,6-diphenylpyrimidin-2-yl)imino-N'-(2-methoxyanilino)benzenecarboximidamide
CID 3114987

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide (CID 138757139) is N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide is Fc1ccc(NN=C(/N=N/c2nc3ccccc3s2)c2ccccc2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide?
The InChIKey is UPDOFSRODLUSFG-DBQCWECDSA-N. The full InChI is InChI=1S/C20H14FN5S/c21-15-10-12-16(13-11-15)23-24-19(14-6-2-1-3-7-14)25-26-20-22-17-8-4-5-9-18(17)27-20/h1-13,23H/b24-19?,26-25+.
What are the key properties of N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide?
N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide has a molecular weight of 375.43 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide is sourced from PubChem (CID 138757139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).