3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C14H12N2O3S3 — CID 19819515

IUPAC3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCN1/C(=C2\SC(=S)N(CCC(=O)O)C2=O)Sc2ccccc21
InChIInChI=1S/C14H12N2O3S3/c1-15-8-4-2-3-5-9(8)21-13(15)11-12(19)16(14(20)22-11)7-6-10(17)18/h2-5H,6-7H2,1H3,(H,17,18)/b13-11+
InChIKeyFIUYJHXGTUDSLI-ACCUITESSA-N
MW352.46 g/mol
LogP2.73
Rot. Bonds3

About 3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 19819515) has the molecular formula C14H12N2O3S3 and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID19819515
Molecular FormulaC14H12N2O3S3
Molecular Weight352.46 g/mol
Exact Mass352.00
IUPAC Name3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCN1/C(=C2\SC(=S)N(CCC(=O)O)C2=O)Sc2ccccc21
InChIInChI=1S/C14H12N2O3S3/c1-15-8-4-2-3-5-9(8)21-13(15)11-12(19)16(14(20)22-11)7-6-10(17)18/h2-5H,6-7H2,1H3,(H,17,18)/b13-11+
InChIKeyFIUYJHXGTUDSLI-ACCUITESSA-N
XLogP2.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.73
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

5-(3-methylbenzothiazol-2(3H)-ylidene)-4-oxo-2-thioxothiazolidin-3-acetic acid
CID 3037175
5-(3-Ethyl-3H-benzothiazol-2-ylidene)-3-methyl-2-thioxo-oxazolidin-4-one
CID 1728734
Thiazolium, 4,5-dihydro-3-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene)methyl)-, acetate, hydrate (1:1:3)
CID 6449119
(E)-3-Ethyl-5-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-thioxothiazolidin-4-one
CID 1731464
5-(3-(Carboxymethyl)-5-(2-(3-ethyl-2(3H)-benzothiazolylidene)-1-methylethylidene)-4-oxo-2-thiazolidinylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid
CID 72359364
3-Thiazolidineacetic acid, 5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thioxo-, compd. with N,N-diethylethanamine (1:1)
CID 57357374
(5E)-5-[(2Z)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1821497
CID 3236107
CID 3236107
(5Z)-3-ethyl-5-[(2E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5751236
(5Z)-5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 6300280
(5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-2-thioxo-1,3-oxazolidin-4-one
CID 12004962
3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanoic acid
CID 651861

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 19819515) is 3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CN1/C(=C2\SC(=S)N(CCC(=O)O)C2=O)Sc2ccccc21.
What is the InChIKey of 3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is FIUYJHXGTUDSLI-ACCUITESSA-N. The full InChI is InChI=1S/C14H12N2O3S3/c1-15-8-4-2-3-5-9(8)21-13(15)11-12(19)16(14(20)22-11)7-6-10(17)18/h2-5H,6-7H2,1H3,(H,17,18)/b13-11+.
What are the key properties of 3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 352.46 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 19819515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).