ethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C20H26N6O3S2 — CID 23390916

IUPACethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESC=CCN(c1ccc(/N=N/c2nnc(SCC(=O)OCC)s2)c(NC(C)=O)c1)C(C)C
InChIInChI=1S/C20H26N6O3S2/c1-6-10-26(13(3)4)15-8-9-16(17(11-15)21-14(5)27)22-23-19-24-25-20(31-19)30-12-18(28)29-7-2/h6,8-9,11,13H,1,7,10,12H2,2-5H3,(H,21,27)/b23-22+
InChIKeyRTUMXOCOCMAJGB-GHVJWSGMSA-N
MW462.60 g/mol
LogP4.97
Rot. Bonds11

About ethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 23390916) has the molecular formula C20H26N6O3S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID23390916
Molecular FormulaC20H26N6O3S2
Molecular Weight462.60 g/mol
Exact Mass462.15
IUPAC Nameethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESC=CCN(c1ccc(/N=N/c2nnc(SCC(=O)OCC)s2)c(NC(C)=O)c1)C(C)C
InChIInChI=1S/C20H26N6O3S2/c1-6-10-26(13(3)4)15-8-9-16(17(11-15)21-14(5)27)22-23-19-24-25-20(31-19)30-12-18(28)29-7-2/h6,8-9,11,13H,1,7,10,12H2,2-5H3,(H,21,27)/b23-22+
InChIKeyRTUMXOCOCMAJGB-GHVJWSGMSA-N
XLogP4.97
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 23390916) is ethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is C=CCN(c1ccc(/N=N/c2nnc(SCC(=O)OCC)s2)c(NC(C)=O)c1)C(C)C.
What is the InChIKey of ethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is RTUMXOCOCMAJGB-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H26N6O3S2/c1-6-10-26(13(3)4)15-8-9-16(17(11-15)21-14(5)27)22-23-19-24-25-20(31-19)30-12-18(28)29-7-2/h6,8-9,11,13H,1,7,10,12H2,2-5H3,(H,21,27)/b23-22+.
What are the key properties of ethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 462.60 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[2-acetamido-4-[propan-2-yl(prop-2-enyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23390916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).