N-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide

C17H20N2O3S2 — CID 98389969

IUPACN-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C(=O)[C@@H]1SC(=S)NC1=O
InChIInChI=1S/C17H20N2O3S2/c1-8(2)10-6-5-7-11(9(3)4)12(10)18-15(21)13(20)14-16(22)19-17(23)24-14/h5-9,14H,1-4H3,(H,18,21)(H,19,22,23)/t14-/m0/s1
InChIKeyYRBVWJLJJHQCID-AWEZNQCLSA-N
MW364.49 g/mol
LogP2.96
Rot. Bonds5

About N-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide

N-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide (PubChem CID 98389969) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
PubChem CID98389969
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C(=O)[C@@H]1SC(=S)NC1=O
InChIInChI=1S/C17H20N2O3S2/c1-8(2)10-6-5-7-11(9(3)4)12(10)18-15(21)13(20)14-16(22)19-17(23)24-14/h5-9,14H,1-4H3,(H,18,21)(H,19,22,23)/t14-/m0/s1
InChIKeyYRBVWJLJJHQCID-AWEZNQCLSA-N
XLogP2.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboxamide
CID 729635
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea
CID 142150395
3,4-bis[2,6-di(propan-2-yl)phenyl]pyrrolidine-2,5-dione
CID 175835841
N-[2,6-di(propan-2-yl)phenyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 108986491
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
2-chloro-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 2363774
N-[2,6-di(propan-2-yl)phenyl]benzamide;hydroiodide
CID 175991462
N-[2,6-di(propan-2-yl)phenyl]oxane-4-carboxamide
CID 31962742
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
N-[2,6-di(propan-2-yl)phenyl]-2-hydroxybenzamide
CID 121296745
1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 3588413

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide (CID 98389969) is N-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide is CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)[C@@H]1SC(=S)NC1=O.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is YRBVWJLJJHQCID-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-8(2)10-6-5-7-11(9(3)4)12(10)18-15(21)13(20)14-16(22)19-17(23)24-14/h5-9,14H,1-4H3,(H,18,21)(H,19,22,23)/t14-/m0/s1.
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide?
N-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 364.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 98389969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).