2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C19H13N2O4S2- — CID 2281103

IUPAC2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESO=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccccc2C(=O)[O-])SC1=S
InChIInChI=1S/C19H14N2O4S2/c22-16(10-12-6-2-1-3-7-12)20-21-17(23)15(27-19(21)26)11-13-8-4-5-9-14(13)18(24)25/h1-9,11H,10H2,(H,20,22)(H,24,25)/p-1/b15-11-
InChIKeyPCIJISSWZFPHDA-PTNGSMBKSA-M
MW397.46 g/mol
LogP1.53
Rot. Bonds5

About 2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 2281103) has the molecular formula C19H13N2O4S2- and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Name2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID2281103
Molecular FormulaC19H13N2O4S2-
Molecular Weight397.46 g/mol
Exact Mass397.03
IUPAC Name2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESO=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccccc2C(=O)[O-])SC1=S
InChIInChI=1S/C19H14N2O4S2/c22-16(10-12-6-2-1-3-7-12)20-21-17(23)15(27-19(21)26)11-13-8-4-5-9-14(13)18(24)25/h1-9,11H,10H2,(H,20,22)(H,24,25)/p-1/b15-11-
InChIKeyPCIJISSWZFPHDA-PTNGSMBKSA-M
XLogP1.53
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
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

N-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 4514282
N-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 2867264
N-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6136201
N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 4515033
N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6207675
N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6136129
N-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 1373148
N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 3119930
N-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6136431
N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 4514660
2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6996315
2-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 19200304

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of 2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 2281103) is 2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for 2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for 2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccccc2C(=O)[O-])SC1=S.
What is the InChIKey of 2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is PCIJISSWZFPHDA-PTNGSMBKSA-M. The full InChI is InChI=1S/C19H14N2O4S2/c22-16(10-12-6-2-1-3-7-12)20-21-17(23)15(27-19(21)26)11-13-8-4-5-9-14(13)18(24)25/h1-9,11H,10H2,(H,20,22)(H,24,25)/p-1/b15-11-.
What are the key properties of 2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 397.46 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[4-oxo-3-[(2-phenylacetyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 2281103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).