(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid

C21H18N2O4S2 — CID 40851371

IUPAC(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCN1C(=O)/C(=C\c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)SC1=S
InChIInChI=1S/C21H18N2O4S2/c1-23-19(25)17(29-21(23)28)12-14-7-9-15(10-8-14)18(24)22-16(20(26)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,22,24)(H,26,27)/b17-12+/t16-/m0/s1
InChIKeyLPJPGYODRJVPMW-WLSWZUKCSA-N
MW426.52 g/mol
LogP2.94
Rot. Bonds6

About (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 40851371) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID40851371
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCN1C(=O)/C(=C\c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)SC1=S
InChIInChI=1S/C21H18N2O4S2/c1-23-19(25)17(29-21(23)28)12-14-7-9-15(10-8-14)18(24)22-16(20(26)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,22,24)(H,26,27)/b17-12+/t16-/m0/s1
InChIKeyLPJPGYODRJVPMW-WLSWZUKCSA-N
XLogP2.94
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
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

(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid
CID 7657265
(2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid
CID 7657267
(2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid
CID 7657258
5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid
CID 6207238
(2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 40851386
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
4-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]butanoic acid
CID 6388385
N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6207253
4-[(E)-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6004346
N-[2-(4-hydroxyphenyl)ethyl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6226710
4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 6207312
2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 5340837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid (CID 40851371) is (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid is CN1C(=O)/C(=C\c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)SC1=S.
What is the InChIKey of (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is LPJPGYODRJVPMW-WLSWZUKCSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c1-23-19(25)17(29-21(23)28)12-14-7-9-15(10-8-14)18(24)22-16(20(26)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,22,24)(H,26,27)/b17-12+/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 426.52 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 40851371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).