2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide

C23H24N4O3S2 — CID 3475661

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
SMILESC=CCc1ccccc1OCCOc1ccc(C=NNC(=O)CSc2nnc(C)s2)cc1
InChIInChI=1S/C23H24N4O3S2/c1-3-6-19-7-4-5-8-21(19)30-14-13-29-20-11-9-18(10-12-20)15-24-26-22(28)16-31-23-27-25-17(2)32-23/h3-5,7-12,15H,1,6,13-14,16H2,2H3,(H,26,28)
InChIKeyLJKFYRYVOKNWLE-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.28
Rot. Bonds12

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide (PubChem CID 3475661) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
PubChem CID3475661
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
SMILESC=CCc1ccccc1OCCOc1ccc(C=NNC(=O)CSc2nnc(C)s2)cc1
InChIInChI=1S/C23H24N4O3S2/c1-3-6-19-7-4-5-8-21(19)30-14-13-29-20-11-9-18(10-12-20)15-24-26-22(28)16-31-23-27-25-17(2)32-23/h3-5,7-12,15H,1,6,13-14,16H2,2H3,(H,26,28)
InChIKeyLJKFYRYVOKNWLE-UHFFFAOYSA-N
XLogP4.28
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide (CID 3475661) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide is C=CCc1ccccc1OCCOc1ccc(C=NNC(=O)CSc2nnc(C)s2)cc1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide?
The InChIKey is LJKFYRYVOKNWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-3-6-19-7-4-5-8-21(19)30-14-13-29-20-11-9-18(10-12-20)15-24-26-22(28)16-31-23-27-25-17(2)32-23/h3-5,7-12,15H,1,6,13-14,16H2,2H3,(H,26,28).
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 468.60 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 3475661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).