2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone

C15H18N2O2S3 — CID 99702636

IUPAC2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone
SMILESCc1[nH]c(=S)sc1CC(=O)N1C[C@H](C)O[C@@H](c2ccsc2)C1
InChIInChI=1S/C15H18N2O2S3/c1-9-6-17(7-12(19-9)11-3-4-21-8-11)14(18)5-13-10(2)16-15(20)22-13/h3-4,8-9,12H,5-7H2,1-2H3,(H,16,20)/t9-,12+/m0/s1
InChIKeyFLEKJSDQHJGZFT-JOYOIKCWSA-N
MW354.52 g/mol
LogP3.71
Rot. Bonds3

About 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone

2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone (PubChem CID 99702636) has the molecular formula C15H18N2O2S3 and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone
PubChem CID99702636
Molecular FormulaC15H18N2O2S3
Molecular Weight354.52 g/mol
Exact Mass354.05
IUPAC Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone
SMILESCc1[nH]c(=S)sc1CC(=O)N1C[C@H](C)O[C@@H](c2ccsc2)C1
InChIInChI=1S/C15H18N2O2S3/c1-9-6-17(7-12(19-9)11-3-4-21-8-11)14(18)5-13-10(2)16-15(20)22-13/h3-4,8-9,12H,5-7H2,1-2H3,(H,16,20)/t9-,12+/m0/s1
InChIKeyFLEKJSDQHJGZFT-JOYOIKCWSA-N
XLogP3.71
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone?
The IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone (CID 99702636) is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone is Cc1[nH]c(=S)sc1CC(=O)N1C[C@H](C)O[C@@H](c2ccsc2)C1.
What is the InChIKey of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone?
The InChIKey is FLEKJSDQHJGZFT-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H18N2O2S3/c1-9-6-17(7-12(19-9)11-3-4-21-8-11)14(18)5-13-10(2)16-15(20)22-13/h3-4,8-9,12H,5-7H2,1-2H3,(H,16,20)/t9-,12+/m0/s1.
What are the key properties of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone?
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone has a molecular weight of 354.52 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(2S,6S)-2-methyl-6-thiophen-3-ylmorpholin-4-yl]ethanone is sourced from PubChem (CID 99702636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).