methyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate

C9H13NO3S2 — CID 84819201

IUPACmethyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate
SMILESCOC(=O)CC1SC(=S)N(C(C)C)C1=O
InChIInChI=1S/C9H13NO3S2/c1-5(2)10-8(12)6(15-9(10)14)4-7(11)13-3/h5-6H,4H2,1-3H3
InChIKeyQPUDCJVDKGMMNW-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.19
Rot. Bonds3

About methyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate

methyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate (PubChem CID 84819201) has the molecular formula C9H13NO3S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate
PubChem CID84819201
Molecular FormulaC9H13NO3S2
Molecular Weight247.34 g/mol
Exact Mass247.03
IUPAC Namemethyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate
SMILESCOC(=O)CC1SC(=S)N(C(C)C)C1=O
InChIInChI=1S/C9H13NO3S2/c1-5(2)10-8(12)6(15-9(10)14)4-7(11)13-3/h5-6H,4H2,1-3H3
InChIKeyQPUDCJVDKGMMNW-UHFFFAOYSA-N
XLogP1.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.19
H-Bond Donors ≤ 50
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

2-(3-Butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562600
2-(3-Ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 59121438
Ethyl [4-oxo-3-(propan-2-yl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetate
CID 12562591
2-(3-Butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562601
2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 125475773
2-[3-(2-Methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 127244272
Methyl (4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate
CID 132275928
2-(4-Oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517772
Ethyl 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate
CID 342853
Methyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate
CID 13011432
Methyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate
CID 58492640
Ethyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate
CID 58642498

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate?
The IUPAC name of methyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate (CID 84819201) is methyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate.
What is the SMILES notation for methyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate?
The canonical SMILES for methyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate is COC(=O)CC1SC(=S)N(C(C)C)C1=O.
What is the InChIKey of methyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate?
The InChIKey is QPUDCJVDKGMMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S2/c1-5(2)10-8(12)6(15-9(10)14)4-7(11)13-3/h5-6H,4H2,1-3H3.
What are the key properties of methyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate?
methyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate has a molecular weight of 247.34 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate is sourced from PubChem (CID 84819201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).