propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

C15H15NO3S2 — CID 4762802

IUPACpropan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(C=C2SC(=S)N(C)C2=O)cc1
InChIInChI=1S/C15H15NO3S2/c1-9(2)19-14(18)11-6-4-10(5-7-11)8-12-13(17)16(3)15(20)21-12/h4-9H,1-3H3
InChIKeyBICQQLSVEXRNFJ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.08
Rot. Bonds3

About propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 4762802) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
PubChem CID4762802
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Namepropan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(C=C2SC(=S)N(C)C2=O)cc1
InChIInChI=1S/C15H15NO3S2/c1-9(2)19-14(18)11-6-4-10(5-7-11)8-12-13(17)16(3)15(20)21-12/h4-9H,1-3H3
InChIKeyBICQQLSVEXRNFJ-UHFFFAOYSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 1200985
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762896
(5Z)-5-[(4-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6285247
5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353884
2-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 3411571
[2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 6046531
methyl 2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 44615946
methyl 2-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 34310185
propan-2-yl 3-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485455
(2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid
CID 7657258
(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328545

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The IUPAC name of propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 4762802) is propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The canonical SMILES for propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is CC(C)OC(=O)c1ccc(C=C2SC(=S)N(C)C2=O)cc1.
What is the InChIKey of propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The InChIKey is BICQQLSVEXRNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-9(2)19-14(18)11-6-4-10(5-7-11)8-12-13(17)16(3)15(20)21-12/h4-9H,1-3H3.
What are the key properties of propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 321.42 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 4762802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).