[4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane

C19H19BrF3N3O2S — CID 89203662

IUPAC[4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
SMILESCc1oc(N=S(C)(=O)C(C)c2ccc(C(F)(F)F)nc2)nc1C1C=CC(Br)=CC1
InChIInChI=1S/C19H19BrF3N3O2S/c1-11-17(13-4-7-15(20)8-5-13)25-18(28-11)26-29(3,27)12(2)14-6-9-16(24-10-14)19(21,22)23/h4,6-10,12-13H,5H2,1-3H3
InChIKeyGDQBYEKQYPGQGI-UHFFFAOYSA-N
MW490.35 g/mol
LogP6.21
Rot. Bonds4

About [4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane

[4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane (PubChem CID 89203662) has the molecular formula C19H19BrF3N3O2S and a molecular weight of 490.35 g/mol. Its IUPAC name is [4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane.

Molecular Properties

Compound Name[4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
PubChem CID89203662
Molecular FormulaC19H19BrF3N3O2S
Molecular Weight490.35 g/mol
Exact Mass489.03
IUPAC Name[4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
SMILESCc1oc(N=S(C)(=O)C(C)c2ccc(C(F)(F)F)nc2)nc1C1C=CC(Br)=CC1
InChIInChI=1S/C19H19BrF3N3O2S/c1-11-17(13-4-7-15(20)8-5-13)25-18(28-11)26-29(3,27)12(2)14-6-9-16(24-10-14)19(21,22)23/h4,6-10,12-13H,5H2,1-3H3
InChIKeyGDQBYEKQYPGQGI-UHFFFAOYSA-N
XLogP6.21
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.35
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane with MolForge

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Related Compounds

(4-Ethyl-1,3-oxazol-2-yl)imino-methyl-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554328
[4-(4-Bromophenyl)-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554361
[4-(4-Bromophenyl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554368
(4,5-Dimethyl-1,3-oxazol-2-yl)imino-methyl-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554369
Methyl-[(4-methyl-1,3-oxazol-2-yl)imino]-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554372
Methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554374
(4-Ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane
CID 87142038
(4-Ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 87142039
1-[6-(1,1-Difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-lambda6-sulfane
CID 88940914
4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-1,3-oxazol-2-amine
CID 90762080
4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-1,3-oxazol-2-amine
CID 90813683
2-[Amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole
CID 91066516

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
The IUPAC name of [4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane (CID 89203662) is [4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane.
What is the SMILES notation for [4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
The canonical SMILES for [4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane is Cc1oc(N=S(C)(=O)C(C)c2ccc(C(F)(F)F)nc2)nc1C1C=CC(Br)=CC1.
What is the InChIKey of [4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
The InChIKey is GDQBYEKQYPGQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF3N3O2S/c1-11-17(13-4-7-15(20)8-5-13)25-18(28-11)26-29(3,27)12(2)14-6-9-16(24-10-14)19(21,22)23/h4,6-10,12-13H,5H2,1-3H3.
What are the key properties of [4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
[4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane has a molecular weight of 490.35 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane is sourced from PubChem (CID 89203662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).