propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C16H17NO3S2 — CID 4671110

IUPACpropyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCCOC(=O)CN1C(=O)C(=Cc2ccc(C)cc2)SC1=S
InChIInChI=1S/C16H17NO3S2/c1-3-8-20-14(18)10-17-15(19)13(22-16(17)21)9-12-6-4-11(2)5-7-12/h4-7,9H,3,8,10H2,1-2H3
InChIKeyJNURUYPXZIQOIP-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.15
Rot. Bonds5

About propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 4671110) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID4671110
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Namepropyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCCOC(=O)CN1C(=O)C(=Cc2ccc(C)cc2)SC1=S
InChIInChI=1S/C16H17NO3S2/c1-3-8-20-14(18)10-17-15(19)13(22-16(17)21)9-12-6-4-11(2)5-7-12/h4-7,9H,3,8,10H2,1-2H3
InChIKeyJNURUYPXZIQOIP-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.15
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

2-methylpropyl 2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182508
propyl 2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4119892
pentyl 6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4759051
propyl 3-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182630
2-[[4-oxo-3-(2-oxo-2-propoxyethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 3503255
2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2250569
ethyl 4-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182503
2-(dimethylamino)ethyl 4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2904187
pentyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 7655208
propyl 2-[5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4227304
ethyl 2-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401626
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032

Frequently Asked Questions

What is the IUPAC name of propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 4671110) is propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CCCOC(=O)CN1C(=O)C(=Cc2ccc(C)cc2)SC1=S.
What is the InChIKey of propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is JNURUYPXZIQOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S2/c1-3-8-20-14(18)10-17-15(19)13(22-16(17)21)9-12-6-4-11(2)5-7-12/h4-7,9H,3,8,10H2,1-2H3.
What are the key properties of propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 335.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 4671110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).