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

C20H19N3O7S2-2 — CID 59937624

IUPAC2-[(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
SMILESCC(=C\C=C1/Oc2ccccc2N1CCS(=O)(=O)[O-])/C=C1\C(=O)N(CC(=O)[O-])C(=S)N1C
InChIInChI=1S/C20H21N3O7S2/c1-13(11-15-19(26)23(12-18(24)25)20(31)21(15)2)7-8-17-22(9-10-32(27,28)29)14-5-3-4-6-16(14)30-17/h3-8,11H,9-10,12H2,1-2H3,(H,24,25)(H,27,28,29)/p-2/b13-7+,15-11+,17-8-
InChIKeyASQJLQMJFVSIET-KLCBFHPJSA-L
MW477.52 g/mol
LogP-0.09
Rot. Bonds7

About 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

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 (PubChem CID 59937624) has the molecular formula C20H19N3O7S2-2 and a molecular weight of 477.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID59937624
Molecular FormulaC20H19N3O7S2-2
Molecular Weight477.52 g/mol
Exact Mass477.07
IUPAC Name2-[(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
SMILESCC(=C\C=C1/Oc2ccccc2N1CCS(=O)(=O)[O-])/C=C1\C(=O)N(CC(=O)[O-])C(=S)N1C
InChIInChI=1S/C20H21N3O7S2/c1-13(11-15-19(26)23(12-18(24)25)20(31)21(15)2)7-8-17-22(9-10-32(27,28)29)14-5-3-4-6-16(14)30-17/h3-8,11H,9-10,12H2,1-2H3,(H,24,25)(H,27,28,29)/p-2/b13-7+,15-11+,17-8-
InChIKeyASQJLQMJFVSIET-KLCBFHPJSA-L
XLogP-0.09
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[(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
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-[(5E)-5-[5,5-dimethyl-3-[[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 59937728
3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid
CID 97103384
3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate
CID 3116942
2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate
CID 140595496
2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
CID 58081931
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-[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
3-[(2Z)-2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 140637550
2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate
CID 164760892

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=C\C=C1/Oc2ccccc2N1CCS(=O)(=O)[O-])/C=C1\C(=O)N(CC(=O)[O-])C(=S)N1C.
What is the InChIKey of 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?
The InChIKey is ASQJLQMJFVSIET-KLCBFHPJSA-L. The full InChI is InChI=1S/C20H21N3O7S2/c1-13(11-15-19(26)23(12-18(24)25)20(31)21(15)2)7-8-17-22(9-10-32(27,28)29)14-5-3-4-6-16(14)30-17/h3-8,11H,9-10,12H2,1-2H3,(H,24,25)(H,27,28,29)/p-2/b13-7+,15-11+,17-8-.
What are the key properties of 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?
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 has a molecular weight of 477.52 g/mol, XLogP of -0.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59937624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).