2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C16H12ClFN4S — CID 168628160

IUPAC2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)n1
InChIInChI=1S/C16H12ClFN4S/c17-13-6-5-12(7-14(13)18)11-3-1-10(2-4-11)8-20-22-16-21-15(19)9-23-16/h1-9H,19H2,(H,21,22)
InChIKeyZUYXMYMQZAWZLB-UHFFFAOYSA-N
MW346.82 g/mol
LogP4.63
Rot. Bonds4

About 2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168628160) has the molecular formula C16H12ClFN4S and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168628160
Molecular FormulaC16H12ClFN4S
Molecular Weight346.82 g/mol
Exact Mass346.05
IUPAC Name2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)n1
InChIInChI=1S/C16H12ClFN4S/c17-13-6-5-12(7-14(13)18)11-3-1-10(2-4-11)8-20-22-16-21-15(19)9-23-16/h1-9H,19H2,(H,21,22)
InChIKeyZUYXMYMQZAWZLB-UHFFFAOYSA-N
XLogP4.63
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625820
ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625204
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-fluorophenol
CID 168625668
2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628021
2-N-[(4-chloro-2,3,6-trifluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628077
2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627908
2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627477
2-N-[(3-fluoro-4-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625811
2-N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627080
2-N-[[4-(5-methylfuran-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628070
[4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]phenyl]methanol
CID 168626606
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168625512

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168628160) is 2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is Nc1csc(NN=Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)n1.
What is the InChIKey of 2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is ZUYXMYMQZAWZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4S/c17-13-6-5-12(7-14(13)18)11-3-1-10(2-4-11)8-20-22-16-21-15(19)9-23-16/h1-9H,19H2,(H,21,22).
What are the key properties of 2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 346.82 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168628160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).