3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C24H28N4O7S4 — CID 177437327

IUPAC3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCN1C(=O)C(=C/C=C/C=C2/Sc3cc(NC(=O)CSCCO)ccc3N2CCCS(=O)(=O)O)C(=O)N(C)C1=S
InChIInChI=1S/C24H28N4O7S4/c1-26-22(31)17(23(32)27(2)24(26)36)6-3-4-7-21-28(10-5-13-39(33,34)35)18-9-8-16(14-19(18)38-21)25-20(30)15-37-12-11-29/h3-4,6-9,14,29H,5,10-13,15H2,1-2H3,(H,25,30)(H,33,34,35)/b4-3+,21-7+
InChIKeyXHACGLUWVZBLKY-LACIMPPRSA-N
MW612.78 g/mol
LogP2.08
Rot. Bonds11

About 3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 177437327) has the molecular formula C24H28N4O7S4 and a molecular weight of 612.78 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
PubChem CID177437327
Molecular FormulaC24H28N4O7S4
Molecular Weight612.78 g/mol
Exact Mass612.08
IUPAC Name3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCN1C(=O)C(=C/C=C/C=C2/Sc3cc(NC(=O)CSCCO)ccc3N2CCCS(=O)(=O)O)C(=O)N(C)C1=S
InChIInChI=1S/C24H28N4O7S4/c1-26-22(31)17(23(32)27(2)24(26)36)6-3-4-7-21-28(10-5-13-39(33,34)35)18-9-8-16(14-19(18)38-21)25-20(30)15-37-12-11-29/h3-4,6-9,14,29H,5,10-13,15H2,1-2H3,(H,25,30)(H,33,34,35)/b4-3+,21-7+
InChIKeyXHACGLUWVZBLKY-LACIMPPRSA-N
XLogP2.08
TPSA147.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.78
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid with MolForge

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Related Compounds

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3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid
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4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid
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CID 163355528

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 177437327) is 3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CN1C(=O)C(=C/C=C/C=C2/Sc3cc(NC(=O)CSCCO)ccc3N2CCCS(=O)(=O)O)C(=O)N(C)C1=S.
What is the InChIKey of 3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The InChIKey is XHACGLUWVZBLKY-LACIMPPRSA-N. The full InChI is InChI=1S/C24H28N4O7S4/c1-26-22(31)17(23(32)27(2)24(26)36)6-3-4-7-21-28(10-5-13-39(33,34)35)18-9-8-16(14-19(18)38-21)25-20(30)15-37-12-11-29/h3-4,6-9,14,29H,5,10-13,15H2,1-2H3,(H,25,30)(H,33,34,35)/b4-3+,21-7+.
What are the key properties of 3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 612.78 g/mol, XLogP of 2.08, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 177437327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).