(2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

C24H15F3N2O4S2 — CID 2528088

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H15F3N2O4S2/c25-24(26,27)16-10-11-21(19(12-16)29(31)32)35-20-9-5-4-8-18(20)23(30)33-13-17-14-34-22(28-17)15-6-2-1-3-7-15/h1-12,14H,13H2
InChIKeyQSNBUBSDRPFWBH-UHFFFAOYSA-N
MW516.52 g/mol
LogP7.25
Rot. Bonds7

About (2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 2528088) has the molecular formula C24H15F3N2O4S2 and a molecular weight of 516.52 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID2528088
Molecular FormulaC24H15F3N2O4S2
Molecular Weight516.52 g/mol
Exact Mass516.04
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H15F3N2O4S2/c25-24(26,27)16-10-11-21(19(12-16)29(31)32)35-20-9-5-4-8-18(20)23(30)33-13-17-14-34-22(28-17)15-6-2-1-3-7-15/h1-12,14H,13H2
InChIKeyQSNBUBSDRPFWBH-UHFFFAOYSA-N
XLogP7.25
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 2528088) is (2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is O=C(OCc1csc(-c2ccccc2)n1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is QSNBUBSDRPFWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O4S2/c25-24(26,27)16-10-11-21(19(12-16)29(31)32)35-20-9-5-4-8-18(20)23(30)33-13-17-14-34-22(28-17)15-6-2-1-3-7-15/h1-12,14H,13H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 516.52 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 2528088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).