acetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid)

C49H41N9O19S3 — CID 146121060

IUPACacetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid)
SMILESCC(=O)N1C(=S)NC(=O)/C1=C1/C(=O)N(CC(=O)O)c2ccccc21.CC(=O)N1C(=S)NC(=O)/C1=C1/C(=O)N(CC(=O)O)c2ccccc21.CC(=O)N1C(=S)NC(=O)/C1=C1/C(=O)N(CC(=O)O)c2ccccc21.CC(=O)O.CC(=O)O
InChIInChI=1S/3C15H11N3O5S.2C2H4O2/c3*1-7(19)18-12(13(22)16-15(18)24)11-8-4-2-3-5-9(8)17(14(11)23)6-10(20)21;2*1-2(3)4/h3*2-5H,6H2,1H3,(H,20,21)(H,16,22,24);2*1H3,(H,3,4)/b3*12-11-;;
InChIKeyWXOUEIAUKFRJMI-IPVAZKPESA-N
MW1156.11 g/mol
LogP0.46
Rot. Bonds6

About acetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid)

acetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid) (PubChem CID 146121060) has the molecular formula C49H41N9O19S3 and a molecular weight of 1156.11 g/mol. Its IUPAC name is acetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid).

Molecular Properties

Compound Nameacetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid)
PubChem CID146121060
Molecular FormulaC49H41N9O19S3
Molecular Weight1156.11 g/mol
Exact Mass1155.17
IUPAC Nameacetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid)
SMILESCC(=O)N1C(=S)NC(=O)/C1=C1/C(=O)N(CC(=O)O)c2ccccc21.CC(=O)N1C(=S)NC(=O)/C1=C1/C(=O)N(CC(=O)O)c2ccccc21.CC(=O)N1C(=S)NC(=O)/C1=C1/C(=O)N(CC(=O)O)c2ccccc21.CC(=O)O.CC(=O)O
InChIInChI=1S/3C15H11N3O5S.2C2H4O2/c3*1-7(19)18-12(13(22)16-15(18)24)11-8-4-2-3-5-9(8)17(14(11)23)6-10(20)21;2*1-2(3)4/h3*2-5H,6H2,1H3,(H,20,21)(H,16,22,24);2*1H3,(H,3,4)/b3*12-11-;;
InChIKeyWXOUEIAUKFRJMI-IPVAZKPESA-N
XLogP0.46
TPSA395.66 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.11
LogP ≤ 50.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid)?
The IUPAC name of acetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid) (CID 146121060) is acetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid).
What is the SMILES notation for acetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid)?
The canonical SMILES for acetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid) is CC(=O)N1C(=S)NC(=O)/C1=C1/C(=O)N(CC(=O)O)c2ccccc21.CC(=O)N1C(=S)NC(=O)/C1=C1/C(=O)N(CC(=O)O)c2ccccc21.CC(=O)N1C(=S)NC(=O)/C1=C1/C(=O)N(CC(=O)O)c2ccccc21.CC(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid)?
The InChIKey is WXOUEIAUKFRJMI-IPVAZKPESA-N. The full InChI is InChI=1S/3C15H11N3O5S.2C2H4O2/c3*1-7(19)18-12(13(22)16-15(18)24)11-8-4-2-3-5-9(8)17(14(11)23)6-10(20)21;2*1-2(3)4/h3*2-5H,6H2,1H3,(H,20,21)(H,16,22,24);2*1H3,(H,3,4)/b3*12-11-;;.
What are the key properties of acetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid)?
acetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid) has a molecular weight of 1156.11 g/mol, XLogP of 0.46, 6 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid) is sourced from PubChem (CID 146121060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).