2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid

C16H16N2O6S4 — CID 98201513

IUPAC2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESC[C@H](CCN1/C(=C2/SC(=S)N(CC(=O)O)C2=O)Sc2ccccc21)S(=O)(=O)O
InChIInChI=1S/C16H16N2O6S4/c1-9(28(22,23)24)6-7-17-10-4-2-3-5-11(10)26-15(17)13-14(21)18(8-12(19)20)16(25)27-13/h2-5,9H,6-8H2,1H3,(H,19,20)(H,22,23,24)/b15-13-/t9-/m1/s1
InChIKeyLFURIYIBNYWXSS-ZVNCQBAKSA-N
MW460.58 g/mol
LogP2.38
Rot. Bonds6

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

2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 98201513) has the molecular formula C16H16N2O6S4 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID98201513
Molecular FormulaC16H16N2O6S4
Molecular Weight460.58 g/mol
Exact Mass459.99
IUPAC Name2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESC[C@H](CCN1/C(=C2/SC(=S)N(CC(=O)O)C2=O)Sc2ccccc21)S(=O)(=O)O
InChIInChI=1S/C16H16N2O6S4/c1-9(28(22,23)24)6-7-17-10-4-2-3-5-11(10)26-15(17)13-14(21)18(8-12(19)20)16(25)27-13/h2-5,9H,6-8H2,1H3,(H,19,20)(H,22,23,24)/b15-13-/t9-/m1/s1
InChIKeyLFURIYIBNYWXSS-ZVNCQBAKSA-N
XLogP2.38
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid with MolForge

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Related Compounds

2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3037175
2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate
CID 3728066
disodium;2-[(5E)-4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate
CID 155970345
N,N-diethylethanamine;4-[2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
CID 173327761
N,N-diethylethanamine;4-[(2E)-2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
CID 173327760
3-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 5290271
3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 3336304
N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 3236107
5-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 11079439
potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 23686074
S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate
CID 91738691
2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18600883

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 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) is 2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid is C[C@H](CCN1/C(=C2/SC(=S)N(CC(=O)O)C2=O)Sc2ccccc21)S(=O)(=O)O.
What is the InChIKey of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is LFURIYIBNYWXSS-ZVNCQBAKSA-N. The full InChI is InChI=1S/C16H16N2O6S4/c1-9(28(22,23)24)6-7-17-10-4-2-3-5-11(10)26-15(17)13-14(21)18(8-12(19)20)16(25)27-13/h2-5,9H,6-8H2,1H3,(H,19,20)(H,22,23,24)/b15-13-/t9-/m1/s1.
What are the key properties of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 460.58 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 98201513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).