N-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide

C29H24N8O3S2 — CID 16729292

IUPACN-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1)N/N=C/c1ccccc1
InChIInChI=1S/C29H24N8O3S2/c38-25(34-30-17-20-10-4-1-5-11-20)19-42-29-35-33-24(37(29)36-27(40)22-14-8-3-9-15-22)16-23-18-41-28(31-23)32-26(39)21-12-6-2-7-13-21/h1-15,17-18H,16,19H2,(H,34,38)(H,36,40)(H,31,32,39)/b30-17+
InChIKeyANVTUJNDAMJQMR-OCSSWDANSA-N
MW596.70 g/mol
LogP4.20
Rot. Bonds11

About N-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide

N-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 16729292) has the molecular formula C29H24N8O3S2 and a molecular weight of 596.70 g/mol. Its IUPAC name is N-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID16729292
Molecular FormulaC29H24N8O3S2
Molecular Weight596.70 g/mol
Exact Mass596.14
IUPAC NameN-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1)N/N=C/c1ccccc1
InChIInChI=1S/C29H24N8O3S2/c38-25(34-30-17-20-10-4-1-5-11-20)19-42-29-35-33-24(37(29)36-27(40)22-14-8-3-9-15-22)16-23-18-41-28(31-23)32-26(39)21-12-6-2-7-13-21/h1-15,17-18H,16,19H2,(H,34,38)(H,36,40)(H,31,32,39)/b30-17+
InChIKeyANVTUJNDAMJQMR-OCSSWDANSA-N
XLogP4.20
TPSA143.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.70
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide (CID 16729292) is N-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide is O=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1)N/N=C/c1ccccc1.
What is the InChIKey of N-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is ANVTUJNDAMJQMR-OCSSWDANSA-N. The full InChI is InChI=1S/C29H24N8O3S2/c38-25(34-30-17-20-10-4-1-5-11-20)19-42-29-35-33-24(37(29)36-27(40)22-14-8-3-9-15-22)16-23-18-41-28(31-23)32-26(39)21-12-6-2-7-13-21/h1-15,17-18H,16,19H2,(H,34,38)(H,36,40)(H,31,32,39)/b30-17+.
What are the key properties of N-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?
N-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 596.70 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-benzamido-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 16729292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).