2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C18H24N6O9S4 — CID 21052357

IUPAC2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC(=O)Nc1cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc1/N=N/c1nnc(SCC(=O)O)s1
InChIInChI=1S/C18H24N6O9S4/c1-12(25)19-15-10-13(24(6-2-8-36(28,29)30)7-3-9-37(31,32)33)4-5-14(15)20-21-17-22-23-18(35-17)34-11-16(26)27/h4-5,10H,2-3,6-9,11H2,1H3,(H,19,25)(H,26,27)(H,28,29,30)(H,31,32,33)/b21-20+
InChIKeyBOWHBXKRPONYSN-QZQOTICOSA-N
MW596.69 g/mol
LogP2.45
Rot. Bonds15

About 2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 21052357) has the molecular formula C18H24N6O9S4 and a molecular weight of 596.69 g/mol. Its IUPAC name is 2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID21052357
Molecular FormulaC18H24N6O9S4
Molecular Weight596.69 g/mol
Exact Mass596.05
IUPAC Name2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC(=O)Nc1cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc1/N=N/c1nnc(SCC(=O)O)s1
InChIInChI=1S/C18H24N6O9S4/c1-12(25)19-15-10-13(24(6-2-8-36(28,29)30)7-3-9-37(31,32)33)4-5-14(15)20-21-17-22-23-18(35-17)34-11-16(26)27/h4-5,10H,2-3,6-9,11H2,1H3,(H,19,25)(H,26,27)(H,28,29,30)(H,31,32,33)/b21-20+
InChIKeyBOWHBXKRPONYSN-QZQOTICOSA-N
XLogP2.45
TPSA228.88 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 21052357) is 2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CC(=O)Nc1cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc1/N=N/c1nnc(SCC(=O)O)s1.
What is the InChIKey of 2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is BOWHBXKRPONYSN-QZQOTICOSA-N. The full InChI is InChI=1S/C18H24N6O9S4/c1-12(25)19-15-10-13(24(6-2-8-36(28,29)30)7-3-9-37(31,32)33)4-5-14(15)20-21-17-22-23-18(35-17)34-11-16(26)27/h4-5,10H,2-3,6-9,11H2,1H3,(H,19,25)(H,26,27)(H,28,29,30)(H,31,32,33)/b21-20+.
What are the key properties of 2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 596.69 g/mol, XLogP of 2.45, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-acetamido-4-[bis(3-sulfopropyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 21052357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).