sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid

C20H23N3NaO7S3+ — CID 71487137

IUPACsodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCC(=O)Nc1ccc(/C=C/c2ccc(NC(=S)NC(C)C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C20H23N3O7S3.Na/c1-12(2)21-20(31)23-17-9-7-15(19(11-17)33(28,29)30)5-4-14-6-8-16(22-13(3)24)10-18(14)32(25,26)27;/h4-12H,1-3H3,(H,22,24)(H2,21,23,31)(H,25,26,27)(H,28,29,30);/q;+1/b5-4+;
InChIKeyXJXLMYJTUQAXTR-FXRZFVDSSA-N
MW536.61 g/mol
LogP0.01
Rot. Bonds7

About sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid

sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 71487137) has the molecular formula C20H23N3NaO7S3+ and a molecular weight of 536.61 g/mol. Its IUPAC name is sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID71487137
Molecular FormulaC20H23N3NaO7S3+
Molecular Weight536.61 g/mol
Exact Mass536.06
IUPAC Namesodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCC(=O)Nc1ccc(/C=C/c2ccc(NC(=S)NC(C)C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C20H23N3O7S3.Na/c1-12(2)21-20(31)23-17-9-7-15(19(11-17)33(28,29)30)5-4-14-6-8-16(22-13(3)24)10-18(14)32(25,26)27;/h4-12H,1-3H3,(H,22,24)(H2,21,23,31)(H,25,26,27)(H,28,29,30);/q;+1/b5-4+;
InChIKeyXJXLMYJTUQAXTR-FXRZFVDSSA-N
XLogP0.01
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487411
N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide
CID 155258457
5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173494962
disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 162017161
sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 71487572
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826
2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid
CID 157478977
5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6449851
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate)
CID 171370511
sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487009
5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900

Frequently Asked Questions

What is the IUPAC name of sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 71487137) is sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid is CC(=O)Nc1ccc(/C=C/c2ccc(NC(=S)NC(C)C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is XJXLMYJTUQAXTR-FXRZFVDSSA-N. The full InChI is InChI=1S/C20H23N3O7S3.Na/c1-12(2)21-20(31)23-17-9-7-15(19(11-17)33(28,29)30)5-4-14-6-8-16(22-13(3)24)10-18(14)32(25,26)27;/h4-12H,1-3H3,(H,22,24)(H2,21,23,31)(H,25,26,27)(H,28,29,30);/q;+1/b5-4+;.
What are the key properties of sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 536.61 g/mol, XLogP of 0.01, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 71487137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).