N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

C17H15N7O6S — CID 137060023

About N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 137060023) has the molecular formula C17H15N7O6S and a molecular weight of 445.42 g/mol. Its IUPAC name is N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
• PubChem CID: 137060023
• Molecular Formula: C17H15N7O6S
• Molecular Weight: 445.42 g/mol
• Exact Mass: 445.08
• IUPAC Name: N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)Cc2nnc(NC(=O)c3cc(=O)[nH]c(=O)[nH]3)s2)ccc1O
• InChI: InChI=1S/C17H15N7O6S/c1-30-11-4-8(2-3-10(11)25)7-18-22-13(27)6-14-23-24-17(31-14)21-15(28)9-5-12(26)20-16(29)19-9/h2-5,7,25H,6H2,1H3,(H,22,27)(H,21,24,28)(H2,19,20,26,29)/b18-7-
• InChIKey: DYJNUUKESZYYQB-WSVATBPTSA-N
• XLogP: -0.43
• TPSA: 191.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.42
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?

The IUPAC name of N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 137060023) is N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

What is the SMILES notation for N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?

The canonical SMILES for N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is COc1cc(/C=N\NC(=O)Cc2nnc(NC(=O)c3cc(=O)[nH]c(=O)[nH]3)s2)ccc1O.

What is the InChIKey of N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?

The InChIKey is DYJNUUKESZYYQB-WSVATBPTSA-N. The full InChI is InChI=1S/C17H15N7O6S/c1-30-11-4-8(2-3-10(11)25)7-18-22-13(27)6-14-23-24-17(31-14)21-15(28)9-5-12(26)20-16(29)19-9/h2-5,7,25H,6H2,1H3,(H,22,27)(H,21,24,28)(H2,19,20,26,29)/b18-7-.

What are the key properties of N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?

N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 445.42 g/mol, XLogP of -0.43, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 137060023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).