(5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one

C14H22F2N2OS — CID 136612714

IUPAC(5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one
SMILESCC1CC[C@H]1C[C@@H](C)/N=C1\NC(=O)[C@@](C)(C(C)(F)F)S1
InChIInChI=1S/C14H22F2N2OS/c1-8-5-6-10(8)7-9(2)17-12-18-11(19)13(3,20-12)14(4,15)16/h8-10H,5-7H2,1-4H3,(H,17,18,19)/t8?,9-,10+,13+/m1/s1
InChIKeyFXEVCTPJRAEPAT-DYMLBUPCSA-N
MW304.41 g/mol
LogP3.44
Rot. Bonds4

About (5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one

(5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one (PubChem CID 136612714) has the molecular formula C14H22F2N2OS and a molecular weight of 304.41 g/mol. Its IUPAC name is (5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one
PubChem CID136612714
Molecular FormulaC14H22F2N2OS
Molecular Weight304.41 g/mol
Exact Mass304.14
IUPAC Name(5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one
SMILESCC1CC[C@H]1C[C@@H](C)/N=C1\NC(=O)[C@@](C)(C(C)(F)F)S1
InChIInChI=1S/C14H22F2N2OS/c1-8-5-6-10(8)7-9(2)17-12-18-11(19)13(3,20-12)14(4,15)16/h8-10H,5-7H2,1-4H3,(H,17,18,19)/t8?,9-,10+,13+/m1/s1
InChIKeyFXEVCTPJRAEPAT-DYMLBUPCSA-N
XLogP3.44
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one (CID 136612714) is (5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one is CC1CC[C@H]1C[C@@H](C)/N=C1\NC(=O)[C@@](C)(C(C)(F)F)S1.
What is the InChIKey of (5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one?
The InChIKey is FXEVCTPJRAEPAT-DYMLBUPCSA-N. The full InChI is InChI=1S/C14H22F2N2OS/c1-8-5-6-10(8)7-9(2)17-12-18-11(19)13(3,20-12)14(4,15)16/h8-10H,5-7H2,1-4H3,(H,17,18,19)/t8?,9-,10+,13+/m1/s1.
What are the key properties of (5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one?
(5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one has a molecular weight of 304.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,1-difluoroethyl)-5-methyl-2-[(2R)-1-[(1S)-2-methylcyclobutyl]propan-2-yl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136612714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).