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

C13H10N2O3S3 — CID 3037175

IUPAC2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCN1/C(=C2\SC(=S)N(CC(=O)O)C2=O)Sc2ccccc21
InChIInChI=1S/C13H10N2O3S3/c1-14-7-4-2-3-5-8(7)20-12(14)10-11(18)15(6-9(16)17)13(19)21-10/h2-5H,6H2,1H3,(H,16,17)/b12-10+
InChIKeyRPTCCZCUFYQVQQ-ZRDIBKRKSA-N
MW338.44 g/mol
LogP2.34
Rot. Bonds2

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

2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 3037175) has the molecular formula C13H10N2O3S3 and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID3037175
Molecular FormulaC13H10N2O3S3
Molecular Weight338.44 g/mol
Exact Mass337.99
IUPAC Name2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCN1/C(=C2\SC(=S)N(CC(=O)O)C2=O)Sc2ccccc21
InChIInChI=1S/C13H10N2O3S3/c1-14-7-4-2-3-5-8(7)20-12(14)10-11(18)15(6-9(16)17)13(19)21-10/h2-5H,6H2,1H3,(H,16,17)/b12-10+
InChIKeyRPTCCZCUFYQVQQ-ZRDIBKRKSA-N
XLogP2.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.34
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-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 11079439
(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5455150
2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 98201513
2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18600883
2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71769156
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259982
2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 59832896
3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3689733
2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate
CID 3728066
(5Z)-3-ethyl-1-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one
CID 22887445
disodium;2-[(5E)-4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate
CID 155970345
3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 4667873

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 3037175) is 2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CN1/C(=C2\SC(=S)N(CC(=O)O)C2=O)Sc2ccccc21.
What is the InChIKey of 2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is RPTCCZCUFYQVQQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H10N2O3S3/c1-14-7-4-2-3-5-8(7)20-12(14)10-11(18)15(6-9(16)17)13(19)21-10/h2-5H,6H2,1H3,(H,16,17)/b12-10+.
What are the key properties of 2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 338.44 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 3037175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).