3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C17H14NO4S2- — CID 6988670

IUPAC3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESC[C@@H]1Oc2ccccc2C=C1/C=C1\SC(=S)N(CCC(=O)[O-])C1=O
InChIInChI=1S/C17H15NO4S2/c1-10-12(8-11-4-2-3-5-13(11)22-10)9-14-16(21)18(17(23)24-14)7-6-15(19)20/h2-5,8-10H,6-7H2,1H3,(H,19,20)/p-1/b14-9-/t10-/m0/s1
InChIKeyOPJMPDNYXRIESN-ADVUTCEVSA-M
MW360.44 g/mol
LogP1.74
Rot. Bonds4

About 3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 6988670) has the molecular formula C17H14NO4S2- and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID6988670
Molecular FormulaC17H14NO4S2-
Molecular Weight360.44 g/mol
Exact Mass360.04
IUPAC Name3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESC[C@@H]1Oc2ccccc2C=C1/C=C1\SC(=S)N(CCC(=O)[O-])C1=O
InChIInChI=1S/C17H15NO4S2/c1-10-12(8-11-4-2-3-5-13(11)22-10)9-14-16(21)18(17(23)24-14)7-6-15(19)20/h2-5,8-10H,6-7H2,1H3,(H,19,20)/p-1/b14-9-/t10-/m0/s1
InChIKeyOPJMPDNYXRIESN-ADVUTCEVSA-M
XLogP1.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6293405
3-(2-methoxyethyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5153921
5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3738662
(5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283677
(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2130050
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6002796
3-(furan-2-ylmethyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914111
(5Z)-3-(furan-2-ylmethyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1318748
(5E)-3-(furan-2-ylmethyl)-5-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1318750
(5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 41062965
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27303675
2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6127392

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of 3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 6988670) is 3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for 3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for 3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is C[C@@H]1Oc2ccccc2C=C1/C=C1\SC(=S)N(CCC(=O)[O-])C1=O.
What is the InChIKey of 3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is OPJMPDNYXRIESN-ADVUTCEVSA-M. The full InChI is InChI=1S/C17H15NO4S2/c1-10-12(8-11-4-2-3-5-13(11)22-10)9-14-16(21)18(17(23)24-14)7-6-15(19)20/h2-5,8-10H,6-7H2,1H3,(H,19,20)/p-1/b14-9-/t10-/m0/s1.
What are the key properties of 3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 360.44 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 6988670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).