4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine

C18H13F3N4O3S — CID 168617583

IUPAC4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc([N+](=O)[O-])ccc2Oc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H13F3N4O3S/c1-11-10-29-17(23-11)24-22-9-12-8-14(25(26)27)4-7-16(12)28-15-5-2-13(3-6-15)18(19,20)21/h2-10H,1H3,(H,23,24)
InChIKeyXFWQQIHONQJUSR-UHFFFAOYSA-N
MW422.39 g/mol
LogP5.62
Rot. Bonds6

About 4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine

4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine (PubChem CID 168617583) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is 4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
PubChem CID168617583
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC Name4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc([N+](=O)[O-])ccc2Oc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H13F3N4O3S/c1-11-10-29-17(23-11)24-22-9-12-8-14(25(26)27)4-7-16(12)28-15-5-2-13(3-6-15)18(19,20)21/h2-10H,1H3,(H,23,24)
InChIKeyXFWQQIHONQJUSR-UHFFFAOYSA-N
XLogP5.62
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168619578
N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618863
N-[[2-ethoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619137
4-methyl-N-[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168619138
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577731
N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619322
N-[[2-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619493
4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110340860
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126077216
2-bromo-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-(trifluoromethyl)phenol
CID 168619700
N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619386
N-[[2-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619104

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine (CID 168617583) is 4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine is Cc1csc(NN=Cc2cc([N+](=O)[O-])ccc2Oc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is XFWQQIHONQJUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S/c1-11-10-29-17(23-11)24-22-9-12-8-14(25(26)27)4-7-16(12)28-15-5-2-13(3-6-15)18(19,20)21/h2-10H,1H3,(H,23,24).
What are the key properties of 4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine?
4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 422.39 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 168617583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).