3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde

C16H20N4O3S2 — CID 143077331

IUPAC3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde
SMILESCC/C=C(/CNC1=NS(=O)N=C1Nc1cccc(C=O)c1O)SCC
InChIInChI=1S/C16H20N4O3S2/c1-3-6-12(24-4-2)9-17-15-16(20-25(23)19-15)18-13-8-5-7-11(10-21)14(13)22/h5-8,10,22H,3-4,9H2,1-2H3,(H,17,19)(H,18,20)/b12-6-
InChIKeyBRAOZSYLIOHIGP-SDQBBNPISA-N
MW380.50 g/mol
LogP2.64
Rot. Bonds7

About 3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde

3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde (PubChem CID 143077331) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde
PubChem CID143077331
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC Name3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde
SMILESCC/C=C(/CNC1=NS(=O)N=C1Nc1cccc(C=O)c1O)SCC
InChIInChI=1S/C16H20N4O3S2/c1-3-6-12(24-4-2)9-17-15-16(20-25(23)19-15)18-13-8-5-7-11(10-21)14(13)22/h5-8,10,22H,3-4,9H2,1-2H3,(H,17,19)(H,18,20)/b12-6-
InChIKeyBRAOZSYLIOHIGP-SDQBBNPISA-N
XLogP2.64
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde?
The IUPAC name of 3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde (CID 143077331) is 3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde.
What is the SMILES notation for 3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde?
The canonical SMILES for 3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde is CC/C=C(/CNC1=NS(=O)N=C1Nc1cccc(C=O)c1O)SCC.
What is the InChIKey of 3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde?
The InChIKey is BRAOZSYLIOHIGP-SDQBBNPISA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-3-6-12(24-4-2)9-17-15-16(20-25(23)19-15)18-13-8-5-7-11(10-21)14(13)22/h5-8,10,22H,3-4,9H2,1-2H3,(H,17,19)(H,18,20)/b12-6-.
What are the key properties of 3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde?
3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde has a molecular weight of 380.50 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(Z)-2-ethylsulfanylpent-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzaldehyde is sourced from PubChem (CID 143077331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).