2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C21H15NO4S2 — CID 6127392

IUPAC2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/C2=Cc3ccccc3OC2c2ccccc2)SC1=S
InChIInChI=1S/C21H15NO4S2/c23-18(24)12-22-20(25)17(28-21(22)27)11-15-10-14-8-4-5-9-16(14)26-19(15)13-6-2-1-3-7-13/h1-11,19H,12H2,(H,23,24)/b17-11-
InChIKeyRCMOOOHIMZIJBR-BOPFTXTBSA-N
MW409.49 g/mol
LogP4.03
Rot. Bonds4

About 2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6127392) has the molecular formula C21H15NO4S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6127392
Molecular FormulaC21H15NO4S2
Molecular Weight409.49 g/mol
Exact Mass409.04
IUPAC Name2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/C2=Cc3ccccc3OC2c2ccccc2)SC1=S
InChIInChI=1S/C21H15NO4S2/c23-18(24)12-22-20(25)17(28-21(22)27)11-15-10-14-8-4-5-9-16(14)26-19(15)13-6-2-1-3-7-13/h1-11,19H,12H2,(H,23,24)/b17-11-
InChIKeyRCMOOOHIMZIJBR-BOPFTXTBSA-N
XLogP4.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
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'}

Analyze 2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7025487
6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6293405
3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6988670
5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3738662
3-(2-methoxyethyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5153921
(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2130050
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1201117
3-(furan-2-ylmethyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914111
(5E)-3-(furan-2-ylmethyl)-5-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1318750
(5Z)-3-(furan-2-ylmethyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1318748
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6002796

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6127392) is 2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/C2=Cc3ccccc3OC2c2ccccc2)SC1=S.
What is the InChIKey of 2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is RCMOOOHIMZIJBR-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H15NO4S2/c23-18(24)12-22-20(25)17(28-21(22)27)11-15-10-14-8-4-5-9-16(14)26-19(15)13-6-2-1-3-7-13/h1-11,19H,12H2,(H,23,24)/b17-11-.
What are the key properties of 2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 409.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6127392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).