1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone

C16H20N2O3S2 — CID 99642013

IUPAC1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
SMILESCOCc1ccc([C@@H]2CCCN2C(=O)Cc2sc(=S)[nH]c2C)o1
InChIInChI=1S/C16H20N2O3S2/c1-10-14(23-16(22)17-10)8-15(19)18-7-3-4-12(18)13-6-5-11(21-13)9-20-2/h5-6,12H,3-4,7-9H2,1-2H3,(H,17,22)/t12-/m0/s1
InChIKeyKJIYPFCZMAWCQD-LBPRGKRZSA-N
MW352.48 g/mol
LogP3.76
Rot. Bonds5

About 1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone

1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone (PubChem CID 99642013) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
PubChem CID99642013
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Name1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
SMILESCOCc1ccc([C@@H]2CCCN2C(=O)Cc2sc(=S)[nH]c2C)o1
InChIInChI=1S/C16H20N2O3S2/c1-10-14(23-16(22)17-10)8-15(19)18-7-3-4-12(18)13-6-5-11(21-13)9-20-2/h5-6,12H,3-4,7-9H2,1-2H3,(H,17,22)/t12-/m0/s1
InChIKeyKJIYPFCZMAWCQD-LBPRGKRZSA-N
XLogP3.76
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-1-[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]ethanone
CID 86796200
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone
CID 102557167
[(2R)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone
CID 99715113
1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 103606127
5-[2-[5-(methoxymethyl)furan-2-yl]pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120690417
4-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023822
1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 49048597
(2R)-N-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-[5-(methoxymethyl)furan-2-yl]pyrrolidine-1-carboxamide
CID 99637404
(3-hydroxy-2-pyridinyl)-[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methanone
CID 91661571
[(2R)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 124874162
(5-ethyl-1,2,4-oxadiazol-3-yl)-[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methanone
CID 136532778
methyl (2S)-2-[(2R)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]propanoate
CID 124573623

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone (CID 99642013) is 1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone is COCc1ccc([C@@H]2CCCN2C(=O)Cc2sc(=S)[nH]c2C)o1.
What is the InChIKey of 1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
The InChIKey is KJIYPFCZMAWCQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-10-14(23-16(22)17-10)8-15(19)18-7-3-4-12(18)13-6-5-11(21-13)9-20-2/h5-6,12H,3-4,7-9H2,1-2H3,(H,17,22)/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone has a molecular weight of 352.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 99642013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).