2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide

C17H20N2O2S2 — CID 99706149

IUPAC2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1
InChIInChI=1S/C17H20N2O2S2/c1-11-15(23-17(22)18-11)10-16(20)19-13-7-8-21-14(9-13)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,18,22)(H,19,20)/t13-,14-/m1/s1
InChIKeyRJGXQGKFSSJVNA-ZIAGYGMSSA-N
MW348.49 g/mol
LogP3.69
Rot. Bonds4

About 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide

2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide (PubChem CID 99706149) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide
PubChem CID99706149
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1
InChIInChI=1S/C17H20N2O2S2/c1-11-15(23-17(22)18-11)10-16(20)19-13-7-8-21-14(9-13)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,18,22)(H,19,20)/t13-,14-/m1/s1
InChIKeyRJGXQGKFSSJVNA-ZIAGYGMSSA-N
XLogP3.69
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 47125331
5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid
CID 120699083
N-cyclopent-3-en-1-yl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 103762330
N-(2-cyclopropyloxolan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 103865042
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
CID 97308509
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-(1-oxothian-4-yl)acetamide
CID 104580826
N-(1-methylpiperidin-4-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 47293453
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4R)-2-phenyloxan-4-yl]urea
CID 98892090
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
CID 98892091
cis-(1R,3S)-2,2-dimethyl-3-[(2-phenyloxan-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 122066668
1-(4-acetylphenyl)-3-(2-phenyloxan-4-yl)urea
CID 75523226
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide
CID 102559623

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide?
The IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide (CID 99706149) is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide.
What is the SMILES notation for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide?
The canonical SMILES for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide is Cc1[nH]c(=S)sc1CC(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1.
What is the InChIKey of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide?
The InChIKey is RJGXQGKFSSJVNA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-11-15(23-17(22)18-11)10-16(20)19-13-7-8-21-14(9-13)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,18,22)(H,19,20)/t13-,14-/m1/s1.
What are the key properties of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide?
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide has a molecular weight of 348.49 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(2R,4R)-2-phenyloxan-4-yl]acetamide is sourced from PubChem (CID 99706149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).