(S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide

C15H14F3N3OS2 — CID 159448797

IUPAC(S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=Cc1ncn2c1sc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C15H14F3N3OS2/c1-14(2,3)24(22)20-7-10-13-21(8-19-10)11-5-4-9(15(16,17)18)6-12(11)23-13/h4-8H,1-3H3/t24-/m0/s1
InChIKeyLFLQMVILWIVKJE-DEOSSOPVSA-N
MW373.43 g/mol
LogP4.45
Rot. Bonds2

About (S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide

(S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide (PubChem CID 159448797) has the molecular formula C15H14F3N3OS2 and a molecular weight of 373.43 g/mol. Its IUPAC name is (S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide
PubChem CID159448797
Molecular FormulaC15H14F3N3OS2
Molecular Weight373.43 g/mol
Exact Mass373.05
IUPAC Name(S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=Cc1ncn2c1sc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C15H14F3N3OS2/c1-14(2,3)24(22)20-7-10-13-21(8-19-10)11-5-4-9(15(16,17)18)6-12(11)23-13/h4-8H,1-3H3/t24-/m0/s1
InChIKeyLFLQMVILWIVKJE-DEOSSOPVSA-N
XLogP4.45
TPSA46.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide (CID 159448797) is (S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide is CC(C)(C)[S@](=O)N=Cc1ncn2c1sc1cc(C(F)(F)F)ccc12.
What is the InChIKey of (S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide?
The InChIKey is LFLQMVILWIVKJE-DEOSSOPVSA-N. The full InChI is InChI=1S/C15H14F3N3OS2/c1-14(2,3)24(22)20-7-10-13-21(8-19-10)11-5-4-9(15(16,17)18)6-12(11)23-13/h4-8H,1-3H3/t24-/m0/s1.
What are the key properties of (S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide?
(S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide has a molecular weight of 373.43 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 159448797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).