2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid

C24H27N3O6S4 — CID 14994070

IUPAC2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid
SMILESCCCc1c(CSc2nnc(SCc3ccc(C(=O)NCCS(=O)(=O)O)cc3)s2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H27N3O6S4/c1-3-4-20-18(9-10-19(15(2)28)21(20)29)14-35-24-27-26-23(36-24)34-13-16-5-7-17(8-6-16)22(30)25-11-12-37(31,32)33/h5-10,29H,3-4,11-14H2,1-2H3,(H,25,30)(H,31,32,33)
InChIKeyREHALAHGTJAUGX-UHFFFAOYSA-N
MW581.76 g/mol
LogP4.60
Rot. Bonds13

About 2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 14994070) has the molecular formula C24H27N3O6S4 and a molecular weight of 581.76 g/mol. Its IUPAC name is 2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid
PubChem CID14994070
Molecular FormulaC24H27N3O6S4
Molecular Weight581.76 g/mol
Exact Mass581.08
IUPAC Name2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid
SMILESCCCc1c(CSc2nnc(SCc3ccc(C(=O)NCCS(=O)(=O)O)cc3)s2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H27N3O6S4/c1-3-4-20-18(9-10-19(15(2)28)21(20)29)14-35-24-27-26-23(36-24)34-13-16-5-7-17(8-6-16)22(30)25-11-12-37(31,32)33/h5-10,29H,3-4,11-14H2,1-2H3,(H,25,30)(H,31,32,33)
InChIKeyREHALAHGTJAUGX-UHFFFAOYSA-N
XLogP4.60
TPSA146.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.76
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid (CID 14994070) is 2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid is CCCc1c(CSc2nnc(SCc3ccc(C(=O)NCCS(=O)(=O)O)cc3)s2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is REHALAHGTJAUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S4/c1-3-4-20-18(9-10-19(15(2)28)21(20)29)14-35-24-27-26-23(36-24)34-13-16-5-7-17(8-6-16)22(30)25-11-12-37(31,32)33/h5-10,29H,3-4,11-14H2,1-2H3,(H,25,30)(H,31,32,33).
What are the key properties of 2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 581.76 g/mol, XLogP of 4.60, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 14994070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).