4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine

C16H9ClF4N4S — CID 135576309

IUPAC4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine
SMILESFc1cc(F)c(F)c(N/N=C/c2sc(Nc3ccccc3)nc2Cl)c1F
InChIInChI=1S/C16H9ClF4N4S/c17-15-11(26-16(24-15)23-8-4-2-1-3-5-8)7-22-25-14-12(20)9(18)6-10(19)13(14)21/h1-7,25H,(H,23,24)/b22-7+
InChIKeyIXXNCEUSERJENT-QPJQQBGISA-N
MW400.79 g/mol
LogP5.54
Rot. Bonds5

About 4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine

4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine (PubChem CID 135576309) has the molecular formula C16H9ClF4N4S and a molecular weight of 400.79 g/mol. Its IUPAC name is 4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine
PubChem CID135576309
Molecular FormulaC16H9ClF4N4S
Molecular Weight400.79 g/mol
Exact Mass400.02
IUPAC Name4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine
SMILESFc1cc(F)c(F)c(N/N=C/c2sc(Nc3ccccc3)nc2Cl)c1F
InChIInChI=1S/C16H9ClF4N4S/c17-15-11(26-16(24-15)23-8-4-2-1-3-5-8)7-22-25-14-12(20)9(18)6-10(19)13(14)21/h1-7,25H,(H,23,24)/b22-7+
InChIKeyIXXNCEUSERJENT-QPJQQBGISA-N
XLogP5.54
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.79
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-2-hydroxybenzamide
CID 135730529
1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea
CID 135612521
2-anilino-N-[(E)-[4-chloro-2-(4-methylanilino)-1,3-thiazol-5-yl]methylideneamino]acetamide
CID 135730941
1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea
CID 135817730
4-chloro-5-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 135795487
7-chloro-N-(2,3,5,6-tetrafluorophenyl)-1,3-benzothiazol-2-amine
CID 107645443
2,3,5,6-tetrafluoro-N-[(Z)-(2-fluorophenyl)methylideneamino]aniline
CID 6013048
2,3,5,6-tetrafluoro-N-[(2-fluorophenyl)methylideneamino]aniline
CID 4113252
4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine
CID 82549676
N-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-2-(2-cyanophenoxy)acetamide
CID 135763398
2,3,5,6-tetrafluoro-N-[(Z)-thiophen-2-ylmethylideneamino]aniline
CID 6260448
4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine
CID 135824301

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine (CID 135576309) is 4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine is Fc1cc(F)c(F)c(N/N=C/c2sc(Nc3ccccc3)nc2Cl)c1F.
What is the InChIKey of 4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine?
The InChIKey is IXXNCEUSERJENT-QPJQQBGISA-N. The full InChI is InChI=1S/C16H9ClF4N4S/c17-15-11(26-16(24-15)23-8-4-2-1-3-5-8)7-22-25-14-12(20)9(18)6-10(19)13(14)21/h1-7,25H,(H,23,24)/b22-7+.
What are the key properties of 4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine?
4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine has a molecular weight of 400.79 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 135576309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).