2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C19H18N2O7S3 — CID 58650763

IUPAC2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\C=C1/Oc2ccccc2N1CCS(=O)(=O)O
InChIInChI=1S/C19H18N2O7S3/c1-12(10-15-18(24)21(11-17(22)23)19(29)30-15)6-7-16-20(8-9-31(25,26)27)13-4-2-3-5-14(13)28-16/h2-7,10H,8-9,11H2,1H3,(H,22,23)(H,25,26,27)/b12-6+,15-10-,16-7-
InChIKeyQPKFPZMZUANYMS-RRWWVAOVSA-N
MW482.56 g/mol
LogP2.39
Rot. Bonds7

About 2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 58650763) has the molecular formula C19H18N2O7S3 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID58650763
Molecular FormulaC19H18N2O7S3
Molecular Weight482.56 g/mol
Exact Mass482.03
IUPAC Name2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\C=C1/Oc2ccccc2N1CCS(=O)(=O)O
InChIInChI=1S/C19H18N2O7S3/c1-12(10-15-18(24)21(11-17(22)23)19(29)30-15)6-7-16-20(8-9-31(25,26)27)13-4-2-3-5-14(13)28-16/h2-7,10H,8-9,11H2,1H3,(H,22,23)(H,25,26,27)/b12-6+,15-10-,16-7-
InChIKeyQPKFPZMZUANYMS-RRWWVAOVSA-N
XLogP2.39
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.39
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'}

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Related Compounds

2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium
CID 91421068
2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[2-ethyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 59919223
2-[(2E,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(E,4E)-2-ethyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 59872410
2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 6384861
2-[(4E)-3-methyl-4-[(E,4Z)-2-methyl-4-[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 59937624
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2306337
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 123776006
2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 58683353
2-[(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2287333
2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 59919288
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)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 58650763) is 2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\C=C1/Oc2ccccc2N1CCS(=O)(=O)O.
What is the InChIKey of 2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is QPKFPZMZUANYMS-RRWWVAOVSA-N. The full InChI is InChI=1S/C19H18N2O7S3/c1-12(10-15-18(24)21(11-17(22)23)19(29)30-15)6-7-16-20(8-9-31(25,26)27)13-4-2-3-5-14(13)28-16/h2-7,10H,8-9,11H2,1H3,(H,22,23)(H,25,26,27)/b12-6+,15-10-,16-7-.
What are the key properties of 2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 482.56 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 58650763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).