2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C11H8F3N5O3S — CID 168628370

IUPAC2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2ccc(OC(F)(F)F)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H8F3N5O3S/c12-11(13,14)22-8-2-1-6(3-7(8)19(20)21)4-16-18-10-17-9(15)5-23-10/h1-5H,15H2,(H,17,18)
InChIKeySYJLAKVLDWZVCG-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.98
Rot. Bonds5

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

2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168628370) has the molecular formula C11H8F3N5O3S and a molecular weight of 347.28 g/mol. Its IUPAC name is 2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168628370
Molecular FormulaC11H8F3N5O3S
Molecular Weight347.28 g/mol
Exact Mass347.03
IUPAC Name2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2ccc(OC(F)(F)F)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H8F3N5O3S/c12-11(13,14)22-8-2-1-6(3-7(8)19(20)21)4-16-18-10-17-9(15)5-23-10/h1-5H,15H2,(H,17,18)
InChIKeySYJLAKVLDWZVCG-UHFFFAOYSA-N
XLogP2.98
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(3-fluoro-4-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625811
2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627486
N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide
CID 168628252
2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627399
2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627932
2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628078
2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626329
2-N-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627946
4-(3,4-dimethoxyphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110531574
2-N-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626338
3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 168625605
4-(2,4-dimethoxyphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110531573

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168628370) is 2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is Nc1csc(NN=Cc2ccc(OC(F)(F)F)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is SYJLAKVLDWZVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5O3S/c12-11(13,14)22-8-2-1-6(3-7(8)19(20)21)4-16-18-10-17-9(15)5-23-10/h1-5H,15H2,(H,17,18).
What are the key properties of 2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 347.28 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168628370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).