N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide

C17H20N2O3S2 — CID 18892057

IUPACN-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
SMILESCc1ccccc1NC(=O)CC1SC(=S)N(CC2CCCO2)C1=O
InChIInChI=1S/C17H20N2O3S2/c1-11-5-2-3-7-13(11)18-15(20)9-14-16(21)19(17(23)24-14)10-12-6-4-8-22-12/h2-3,5,7,12,14H,4,6,8-10H2,1H3,(H,18,20)
InChIKeyKKLAQKWVOJDLNZ-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.73
Rot. Bonds5

About N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide

N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide (PubChem CID 18892057) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
PubChem CID18892057
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC NameN-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
SMILESCc1ccccc1NC(=O)CC1SC(=S)N(CC2CCCO2)C1=O
InChIInChI=1S/C17H20N2O3S2/c1-11-5-2-3-7-13(11)18-15(20)9-14-16(21)19(17(23)24-14)10-12-6-4-8-22-12/h2-3,5,7,12,14H,4,6,8-10H2,1H3,(H,18,20)
InChIKeyKKLAQKWVOJDLNZ-UHFFFAOYSA-N
XLogP2.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[(5R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 40910451
2-[(5R)-2-(2-methylphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 7796868
N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 18892076
2-[(5R)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 7432493
N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide
CID 42990753
2-[(5R)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 7358056
N-(2-bromophenyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetamide
CID 18892032
2-[(5R)-2-(4-ethoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]-N-naphthalen-1-ylacetamide
CID 25398429
N'-(2-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943680
N-(2-methylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362773
2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 6597384
N-(4-fluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 4858236

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide (CID 18892057) is N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide is Cc1ccccc1NC(=O)CC1SC(=S)N(CC2CCCO2)C1=O.
What is the InChIKey of N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is KKLAQKWVOJDLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-11-5-2-3-7-13(11)18-15(20)9-14-16(21)19(17(23)24-14)10-12-6-4-8-22-12/h2-3,5,7,12,14H,4,6,8-10H2,1H3,(H,18,20).
What are the key properties of N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide?
N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 364.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 18892057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).