(3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one

C14H15FN4OS2 — CID 95623203

IUPAC(3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESCN(C)c1nnc(S[C@H]2CCN(c3ccccc3F)C2=O)s1
InChIInChI=1S/C14H15FN4OS2/c1-18(2)13-16-17-14(22-13)21-11-7-8-19(12(11)20)10-6-4-3-5-9(10)15/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyDVVXFMAQGMBXRI-NSHDSACASA-N
MW338.43 g/mol
LogP2.64
Rot. Bonds4

About (3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one

(3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one (PubChem CID 95623203) has the molecular formula C14H15FN4OS2 and a molecular weight of 338.43 g/mol. Its IUPAC name is (3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one
PubChem CID95623203
Molecular FormulaC14H15FN4OS2
Molecular Weight338.43 g/mol
Exact Mass338.07
IUPAC Name(3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESCN(C)c1nnc(S[C@H]2CCN(c3ccccc3F)C2=O)s1
InChIInChI=1S/C14H15FN4OS2/c1-18(2)13-16-17-14(22-13)21-11-7-8-19(12(11)20)10-6-4-3-5-9(10)15/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyDVVXFMAQGMBXRI-NSHDSACASA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one (CID 95623203) is (3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one is CN(C)c1nnc(S[C@H]2CCN(c3ccccc3F)C2=O)s1.
What is the InChIKey of (3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one?
The InChIKey is DVVXFMAQGMBXRI-NSHDSACASA-N. The full InChI is InChI=1S/C14H15FN4OS2/c1-18(2)13-16-17-14(22-13)21-11-7-8-19(12(11)20)10-6-4-3-5-9(10)15/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one?
(3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one has a molecular weight of 338.43 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 95623203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).