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

C17H12F3N5O2S2 — CID 168619578

IUPAC4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C17H12F3N5O2S2/c1-10-9-28-16(23-10)24-22-7-11-6-13(25(26)27)3-4-14(11)29-15-5-2-12(8-21-15)17(18,19)20/h2-9H,1H3,(H,23,24)
InChIKeyXREINHCNQKHDJP-UHFFFAOYSA-N
MW439.44 g/mol
LogP5.37
Rot. Bonds6

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

4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine (PubChem CID 168619578) has the molecular formula C17H12F3N5O2S2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine
PubChem CID168619578
Molecular FormulaC17H12F3N5O2S2
Molecular Weight439.44 g/mol
Exact Mass439.04
IUPAC Name4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C17H12F3N5O2S2/c1-10-9-28-16(23-10)24-22-7-11-6-13(25(26)27)3-4-14(11)29-15-5-2-12(8-21-15)17(18,19)20/h2-9H,1H3,(H,23,24)
InChIKeyXREINHCNQKHDJP-UHFFFAOYSA-N
XLogP5.37
TPSA93.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 55.37
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine (CID 168619578) is 4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine is Cc1csc(NN=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of 4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is XREINHCNQKHDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O2S2/c1-10-9-28-16(23-10)24-22-7-11-6-13(25(26)27)3-4-14(11)29-15-5-2-12(8-21-15)17(18,19)20/h2-9H,1H3,(H,23,24).
What are the key properties of 4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine?
4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 439.44 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 168619578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).