5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole

C17H11F5N2O2S2 — CID 10003022

IUPAC5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole
SMILESCC1=C(SCc2c(F)c(F)c(F)c(F)c2F)N(c2ccc([N+](=O)[O-])cc2)CS1
InChIInChI=1S/C17H11F5N2O2S2/c1-8-17(23(7-28-8)9-2-4-10(5-3-9)24(25)26)27-6-11-12(18)14(20)16(22)15(21)13(11)19/h2-5H,6-7H2,1H3
InChIKeyPHBHLJZZEGVHCE-UHFFFAOYSA-N
MW434.41 g/mol
LogP5.92
Rot. Bonds5

About 5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole

5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole (PubChem CID 10003022) has the molecular formula C17H11F5N2O2S2 and a molecular weight of 434.41 g/mol. Its IUPAC name is 5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole.

Molecular Properties

Compound Name5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole
PubChem CID10003022
Molecular FormulaC17H11F5N2O2S2
Molecular Weight434.41 g/mol
Exact Mass434.02
IUPAC Name5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole
SMILESCC1=C(SCc2c(F)c(F)c(F)c(F)c2F)N(c2ccc([N+](=O)[O-])cc2)CS1
InChIInChI=1S/C17H11F5N2O2S2/c1-8-17(23(7-28-8)9-2-4-10(5-3-9)24(25)26)27-6-11-12(18)14(20)16(22)15(21)13(11)19/h2-5H,6-7H2,1H3
InChIKeyPHBHLJZZEGVHCE-UHFFFAOYSA-N
XLogP5.92
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole?
The IUPAC name of 5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole (CID 10003022) is 5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole.
What is the SMILES notation for 5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole?
The canonical SMILES for 5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole is CC1=C(SCc2c(F)c(F)c(F)c(F)c2F)N(c2ccc([N+](=O)[O-])cc2)CS1.
What is the InChIKey of 5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole?
The InChIKey is PHBHLJZZEGVHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5N2O2S2/c1-8-17(23(7-28-8)9-2-4-10(5-3-9)24(25)26)27-6-11-12(18)14(20)16(22)15(21)13(11)19/h2-5H,6-7H2,1H3.
What are the key properties of 5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole?
5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole has a molecular weight of 434.41 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-nitrophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-2H-1,3-thiazole is sourced from PubChem (CID 10003022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).