(NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide

C17H18F3N3O2S — CID 177296150

IUPAC(NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C1\CCCc2nc(-c3ccnc(C(F)(F)F)c3)oc21
InChIInChI=1S/C17H18F3N3O2S/c1-16(2,3)26(24)23-12-6-4-5-11-14(12)25-15(22-11)10-7-8-21-13(9-10)17(18,19)20/h7-9H,4-6H2,1-3H3/b23-12+/t26-/m0/s1
InChIKeyABJJTJWNFOQOTQ-SDICAMPMSA-N
MW385.41 g/mol
LogP4.34
Rot. Bonds2

About (NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide

(NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide (PubChem CID 177296150) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is (NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide
PubChem CID177296150
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name(NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C1\CCCc2nc(-c3ccnc(C(F)(F)F)c3)oc21
InChIInChI=1S/C17H18F3N3O2S/c1-16(2,3)26(24)23-12-6-4-5-11-14(12)25-15(22-11)10-7-8-21-13(9-10)17(18,19)20/h7-9H,4-6H2,1-3H3/b23-12+/t26-/m0/s1
InChIKeyABJJTJWNFOQOTQ-SDICAMPMSA-N
XLogP4.34
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide
CID 166761064
3-(trifluoromethoxy)benzamide;2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 177050618
2-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 177049801
2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride
CID 177050774
5-[2-(trifluoromethyl)-4-pyridinyl]-1,3,4-oxathiazol-2-one
CID 166761025
methanamine;3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 177051680
4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
CID 177050071
(NE,S)-N-(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)-2-methylpropane-2-sulfinamide
CID 166499695
2-[2-(trifluoromethyl)-4-pyridinyl]-1,3-oxazole-4-carboxylic acid
CID 155483929
N-(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)-2-methylpropane-2-sulfinamide
CID 166499804
2-methyl-N-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]propane-2-sulfinamide
CID 166760977
N-(7-bromo-3,4-dihydro-2H-naphthalen-1-ylidene)-2-methylpropane-2-sulfinamide
CID 67979348

Frequently Asked Questions

What is the IUPAC name of (NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide?
The IUPAC name of (NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide (CID 177296150) is (NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide is CC(C)(C)[S@](=O)/N=C1\CCCc2nc(-c3ccnc(C(F)(F)F)c3)oc21.
What is the InChIKey of (NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide?
The InChIKey is ABJJTJWNFOQOTQ-SDICAMPMSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-16(2,3)26(24)23-12-6-4-5-11-14(12)25-15(22-11)10-7-8-21-13(9-10)17(18,19)20/h7-9H,4-6H2,1-3H3/b23-12+/t26-/m0/s1.
What are the key properties of (NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide?
(NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide has a molecular weight of 385.41 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-1,3-benzoxazol-7-ylidene]propane-2-sulfinamide is sourced from PubChem (CID 177296150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).