N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide

C17H21N5O4S — CID 137060171

About N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide

N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 137060171) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

• Compound Name: N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide
• PubChem CID: 137060171
• Molecular Formula: C17H21N5O4S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.13
• IUPAC Name: N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide
• SMILES: CCCCC(=O)Nc1nnc(CC(=O)N/N=C\c2cccc(OC)c2O)s1
• InChI: InChI=1S/C17H21N5O4S/c1-3-4-8-13(23)19-17-22-21-15(27-17)9-14(24)20-18-10-11-6-5-7-12(26-2)16(11)25/h5-7,10,25H,3-4,8-9H2,1-2H3,(H,20,24)(H,19,22,23)/b18-10-
• InChIKey: QYSJLDZRGKJXRZ-ZDLGFXPLSA-N
• XLogP: 2.07
• TPSA: 125.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide?

The IUPAC name of N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide (CID 137060171) is N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide.

What is the SMILES notation for N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide?

The canonical SMILES for N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide is CCCCC(=O)Nc1nnc(CC(=O)N/N=C\c2cccc(OC)c2O)s1.

What is the InChIKey of N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide?

The InChIKey is QYSJLDZRGKJXRZ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-3-4-8-13(23)19-17-22-21-15(27-17)9-14(24)20-18-10-11-6-5-7-12(26-2)16(11)25/h5-7,10,25H,3-4,8-9H2,1-2H3,(H,20,24)(H,19,22,23)/b18-10-.

What are the key properties of N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide?

N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 391.45 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 137060171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).