4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine

C21H16F3N3O3S2 — CID 159966457

IUPAC4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
SMILES[C-]#[N+]c1cc(C(F)(F)F)ccc1N1CC(C)Oc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C21H16F3N3O3S2/c1-13-11-27(17-5-3-14(21(22,23)24)9-16(17)25-2)18-6-4-15(10-19(18)30-13)32(28,29)12-20-26-7-8-31-20/h3-10,13H,11-12H2,1H3
InChIKeyODZOVNBCHRJJRY-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.61
Rot. Bonds4

About 4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine

4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 159966457) has the molecular formula C21H16F3N3O3S2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID159966457
Molecular FormulaC21H16F3N3O3S2
Molecular Weight479.51 g/mol
Exact Mass479.06
IUPAC Name4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
SMILES[C-]#[N+]c1cc(C(F)(F)F)ccc1N1CC(C)Oc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C21H16F3N3O3S2/c1-13-11-27(17-5-3-14(21(22,23)24)9-16(17)25-2)18-6-4-15(10-19(18)30-13)32(28,29)12-20-26-7-8-31-20/h3-10,13H,11-12H2,1H3
InChIKeyODZOVNBCHRJJRY-UHFFFAOYSA-N
XLogP5.61
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine (CID 159966457) is 4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine is [C-]#[N+]c1cc(C(F)(F)F)ccc1N1CC(C)Oc2cc(S(=O)(=O)Cc3nccs3)ccc21.
What is the InChIKey of 4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is ODZOVNBCHRJJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S2/c1-13-11-27(17-5-3-14(21(22,23)24)9-16(17)25-2)18-6-4-15(10-19(18)30-13)32(28,29)12-20-26-7-8-31-20/h3-10,13H,11-12H2,1H3.
What are the key properties of 4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine?
4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 479.51 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-isocyano-4-(trifluoromethyl)phenyl]-2-methyl-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159966457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).