(2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid

C17H19N3O4S2 — CID 2320591

IUPAC(2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S)C(=O)O
InChIInChI=1S/C17H19N3O4S2/c1-10(16(23)24)18-14(21)9-20-15(22)13(26-17(20)25)8-11-4-6-12(7-5-11)19(2)3/h4-8,10H,9H2,1-3H3,(H,18,21)(H,23,24)/b13-8-/t10-/m0/s1
InChIKeySXMJTYIMLLNZSQ-AAIQCTMTSA-N
MW393.49 g/mol
LogP1.54
Rot. Bonds6

About (2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid

(2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid (PubChem CID 2320591) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
PubChem CID2320591
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC Name(2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S)C(=O)O
InChIInChI=1S/C17H19N3O4S2/c1-10(16(23)24)18-14(21)9-20-15(22)13(26-17(20)25)8-11-4-6-12(7-5-11)19(2)3/h4-8,10H,9H2,1-3H3,(H,18,21)(H,23,24)/b13-8-/t10-/m0/s1
InChIKeySXMJTYIMLLNZSQ-AAIQCTMTSA-N
XLogP1.54
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[[2-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6385963
2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6388437
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409381
2-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 16629981
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16632397
2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16629473
(2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 7657534
2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid
CID 16631176
2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 4763038
(2R)-2-[[2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]butanoic acid
CID 7657471
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid (CID 2320591) is (2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid is C[C@H](NC(=O)CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?
The InChIKey is SXMJTYIMLLNZSQ-AAIQCTMTSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-10(16(23)24)18-14(21)9-20-15(22)13(26-17(20)25)8-11-4-6-12(7-5-11)19(2)3/h4-8,10H,9H2,1-3H3,(H,18,21)(H,23,24)/b13-8-/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?
(2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid has a molecular weight of 393.49 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 2320591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).