2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole

C21H13F3N2O3S2 — CID 3299493

IUPAC2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(COc2cccc(C(F)(F)F)c2)ccc1Sc1nc2ccccc2s1
InChIInChI=1S/C21H13F3N2O3S2/c22-21(23,24)14-4-3-5-15(11-14)29-12-13-8-9-19(17(10-13)26(27)28)31-20-25-16-6-1-2-7-18(16)30-20/h1-11H,12H2
InChIKeyVDNYBPMKYGLRCT-UHFFFAOYSA-N
MW462.47 g/mol
LogP6.95
Rot. Bonds6

About 2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole

2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole (PubChem CID 3299493) has the molecular formula C21H13F3N2O3S2 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole
PubChem CID3299493
Molecular FormulaC21H13F3N2O3S2
Molecular Weight462.47 g/mol
Exact Mass462.03
IUPAC Name2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(COc2cccc(C(F)(F)F)c2)ccc1Sc1nc2ccccc2s1
InChIInChI=1S/C21H13F3N2O3S2/c22-21(23,24)14-4-3-5-15(11-14)29-12-13-8-9-19(17(10-13)26(27)28)31-20-25-16-6-1-2-7-18(16)30-20/h1-11H,12H2
InChIKeyVDNYBPMKYGLRCT-UHFFFAOYSA-N
XLogP6.95
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole (CID 3299493) is 2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole is O=[N+]([O-])c1cc(COc2cccc(C(F)(F)F)c2)ccc1Sc1nc2ccccc2s1.
What is the InChIKey of 2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole?
The InChIKey is VDNYBPMKYGLRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O3S2/c22-21(23,24)14-4-3-5-15(11-14)29-12-13-8-9-19(17(10-13)26(27)28)31-20-25-16-6-1-2-7-18(16)30-20/h1-11H,12H2.
What are the key properties of 2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole?
2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole has a molecular weight of 462.47 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 3299493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).